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The title compound, C12H9AsOS3, has a mirror plane so that one thienyl group as well as the As and O atoms lie on that plane. The As atom exists in a distorted tetrahedral geometry with a range of angles of 107.73 (8) to 112.82 (13)°, with an As=O bond distance of 1.648 (2) Å and As-C distances of 1.893 (3)-1.895 (2) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680101978X/ob6094sup1.cif
Contains datablocks general, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680101978X/ob6094Isup2.hkl
Contains datablock I

CCDC reference: 177227

Key indicators

  • Single-crystal X-ray study
  • T = 223 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.035
  • wR factor = 0.089
  • Data-to-parameter ratio = 22.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: SMART (Bruker, 2000a); cell refinement: SAINT (Bruker, 2000a); data reduction: SHELXTL (Bruker, 2000a); program(s) used to solve structure: DIRDIF92 PATTY (Beurskens et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHEXLTL.

(I) top
Crystal data top
C12H9AsOS3Dx = 1.751 Mg m3
Mr = 340.29Mo Kα radiation, λ = 0.71069 Å
Orthorhombic, PnmaCell parameters from 10145 reflections
a = 15.2840 (4) Åθ = 2.7–30.0°
b = 13.9364 (4) ŵ = 3.10 mm1
c = 6.0585 (2) ÅT = 223 K
V = 1290.48 (7) Å3Block, colourless
Z = 40.23 × 0.19 × 0.16 mm
F(000) = 680
Data collection top
Bruker AXS SMART CCD
diffractometer
1958 independent reflections
Radiation source: fine-focus sealed tube1893 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.038
ω scansθmax = 30.0°, θmin = 2.7°
Absorption correction: empirical (using intensity measurements)
(SADABS; Bruker, 2000b)
h = 2121
Tmin = 0.481, Tmax = 0.609k = 1719
10145 measured reflectionsl = 68
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0497P)2 + 1.0951P]
where P = (Fo2 + 2Fc2)/3
1958 reflections(Δ/σ)max < 0.001
89 parametersΔρmax = 0.67 e Å3
0 restraintsΔρmin = 0.65 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
As0.491489 (19)0.25000.40629 (5)0.02066 (11)
S10.69149 (5)0.25000.33209 (13)0.02570 (17)
S20.36740 (4)0.07707 (4)0.33997 (11)0.03452 (16)
O10.48821 (16)0.25000.1344 (4)0.0300 (5)
C10.60704 (18)0.25000.5187 (5)0.0220 (5)
C20.7679 (2)0.25000.5381 (6)0.0277 (6)
H20.82870.25000.51420.053 (5)*
C30.7300 (2)0.25000.7399 (6)0.0348 (8)
H30.76180.25000.87270.053 (5)*
C40.6364 (2)0.25000.7304 (6)0.0309 (7)
H40.59990.25000.85510.053 (5)*
C50.43421 (13)0.13932 (15)0.5163 (4)0.0234 (4)
C60.34031 (17)0.00300 (17)0.5392 (5)0.0356 (5)
H60.30160.05460.51740.053 (5)*
C70.38061 (19)0.01568 (19)0.7329 (5)0.0375 (5)
H70.37340.02200.86030.053 (5)*
C80.43509 (17)0.09822 (19)0.7242 (4)0.0327 (5)
H80.46760.12190.84420.053 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
As0.01585 (15)0.02512 (17)0.02101 (17)0.0000.00022 (10)0.000
S10.0200 (3)0.0335 (4)0.0236 (4)0.0000.0035 (3)0.000
S20.0350 (3)0.0318 (3)0.0368 (3)0.0067 (2)0.0106 (2)0.0005 (2)
O10.0295 (12)0.0409 (14)0.0197 (10)0.0000.0016 (8)0.000
C10.0135 (11)0.0280 (13)0.0246 (13)0.0000.0020 (10)0.000
C20.0158 (12)0.0347 (16)0.0324 (15)0.0000.0001 (11)0.000
C30.0208 (14)0.056 (2)0.0275 (16)0.0000.0044 (12)0.000
C40.0192 (13)0.0470 (19)0.0266 (15)0.0000.0017 (11)0.000
C50.0190 (9)0.0246 (9)0.0267 (10)0.0011 (7)0.0008 (7)0.0022 (8)
C60.0308 (12)0.0262 (11)0.0498 (14)0.0050 (9)0.0004 (11)0.0034 (10)
C70.0425 (14)0.0320 (12)0.0380 (13)0.0037 (10)0.0054 (11)0.0068 (10)
C80.0342 (12)0.0351 (12)0.0289 (11)0.0076 (10)0.0009 (9)0.0002 (9)
Geometric parameters (Å, º) top
As—O11.648 (2)C3—C41.431 (5)
As—C11.893 (3)C5—C81.384 (3)
As—C51.895 (2)C6—C71.351 (4)
As—C5i1.895 (2)C7—C81.421 (4)
S1—C21.710 (3)C2—H20.9400
S1—C11.716 (3)C3—H30.9400
S2—C61.695 (3)C4—H40.9400
S2—C51.714 (2)C6—H60.9400
C1—C41.359 (4)C7—H70.9400
C2—C31.353 (5)C8—H80.9400
O1—As—C1112.82 (13)S2—C5—As117.92 (12)
O1—As—C5109.73 (8)C7—C6—S2112.36 (19)
C1—As—C5107.73 (8)C6—C7—C8113.0 (2)
O1—As—C5i109.73 (8)C5—C8—C7111.3 (2)
C1—As—C5i107.73 (8)C3—C2—H2124.2
C5—As—C5i109.00 (13)S1—C2—H2124.2
C2—S1—C191.89 (16)C2—C3—H3123.5
C6—S2—C592.00 (12)C4—C3—H3123.5
C4—C1—S1111.9 (2)C1—C4—H4124.2
C4—C1—As130.4 (2)C3—C4—H4124.2
S1—C1—As117.71 (17)C7—C6—H6123.8
C3—C2—S1111.5 (2)S2—C6—H6123.8
C2—C3—C4113.1 (3)C6—C7—H7123.5
C1—C4—C3111.6 (3)C8—C7—H7123.5
C8—C5—S2111.32 (16)C5—C8—H8124.3
C8—C5—As130.75 (17)C7—C8—H8124.3
Symmetry code: (i) x, y+1/2, z.
 

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