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The [4π + 4π] photodimerization process of the 9-substituted anthracene derivative crystalline 9-methylanthracene (9-MA) was investigated using time-resolved X-ray powder diffraction. The study was carried out in-situ using a CCD area detector. Sequential and parametric Rietveld refinement was applied for quantitative phase analysis. The results of traditional sequential Rietveld refinement showed that the evolution of the dimerization process can be described using the Johnson–Mehl–Avrami–Kolmogorov (JMAK) model. The parameters of the JMAK equation were obtained successfully by parametric Rietveld refinement and suggest that the reaction follows heterogeneous nucleation and one-dimensional growth with a decreasing nucleation rate.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768112027450/kd5063sup1.cif
Contains datablocks 9mai, 9mai_overall, 9mai_phase_1, 9mai_phase_2

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768112027450/kd5063sup2.rtv
Contains datablock 9mai

txt

Text file https://doi.org/10.1107/S0108768112027450/kd5063sup3.txt
Parametric Rietveld refinement input file

zip

Zip compressed file https://doi.org/10.1107/S0108768112027450/kd5063sup4.zip
Supplementary material

CCDC references: 898983; 898984

Computing details top

(9mai_phase_1) top
Crystal data top
C15H12α = 90°
Mr = 192.25β = 96.95 (3)°
P21/cγ = 90°
a = 8.679 (3) ÅV = 995.8 (5) Å3
b = 14.402 (3) ÅZ = 4
c = 8.026 (2) Å
Data collection top
MarDTB NW14A beamline
diffractometer
Scan method: Stationary detector
Refinement top
Rexp = 10.1331707 data points
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.523410.673910.637685.061133
C20.348860.588670.400486.016511
C30.281870.614330.551826.008615
C40.371550.658170.673765.045342
C50.291690.684540.836854.768993
C60.139950.668760.872995.637518
C70.049450.624680.750065.598040
C80.116350.598960.598754.792680
C90.602580.647410.474413.837302
C100.514030.604190.354144.074173
C110.583070.579060.203733.782032
C120.749550.595370.160143.947842
C130.831130.635160.270973.758345
C140.754060.662460.436033.608327
C150.253770.543900.278035.755953
H160.582660.703850.722636.790288
H170.350730.714540.921947.500899
H180.086390.687130.985526.395504
H190.064250.613910.780896.316547
H200.052930.569110.517494.737410
H210.521450.549150.120856.711331
H220.801940.576660.047297.579856
H230.944870.646370.241486.000720
H240.814940.692310.519644.421583
H250.321880.529260.171714.537537
H260.206510.485260.327565.723456
H270.169590.587340.253254.162410
(9mai_phase_2) top
Crystal data top
C30H24α = 90°
Mr = 384.49β = 115.14 (2)°
P21/cγ = 90°
a = 9.851 (2) ÅV = 963.2 (4) Å3
b = 13.285 (3) ÅZ = 2
c = 8.1301 (17) Å
Data collection top
MarDTB NW14A beamline
diffractometer
Scan method: Stationary detector
Refinement top
Rexp = 10.1331707 data points
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.699950.205180.129174.271565
C20.840730.212010.131544.808471
C30.887850.142460.042754.682140
C40.791940.065650.053674.208399
C50.296880.000030.442534.208399
C60.158990.045970.529334.958489
C70.110860.113720.439104.642662
C80.202280.137220.258153.955737
C90.542610.118670.038673.371457
C100.540940.023350.164553.529371
C110.603140.128520.035183.576745
C120.649690.058810.059183.489892
C130.388530.023240.263803.474101
C140.340870.092970.169953.434622
C150.600500.207480.110554.555809
H10.673000.252210.195806.158633
H20.912490.268270.210965.132194
H30.992430.149010.041736.474461
H40.818050.009660.121886.079676
H50.335890.055330.506234.737410
H60.088590.032070.651125.448022
H70.009030.150090.501135.763849
H80.173450.191860.186573.868885
H100.574780.055180.258753.789928
H15A0.529610.219120.244154.974281
H15B0.721320.191360.093396.711331
H15C0.611890.271470.035317.185072
 

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