Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.004 Å
- R factor = 0.052
- wR factor = 0.156
- Data-to-parameter ratio = 9.7
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT725_ALERT_1_A D-H Calc 0.91(3), Rep 1.08000 Dev... 0.17 Ang.
C1 -H1 1.555 1.555
| Author Response: ...see _publ_section_exptl_refinement
|
PLAT725_ALERT_1_A D-H Calc 0.88(3), Rep 1.08000 Dev... 0.20 Ang.
C2 -H2 1.555 1.555
| Author Response: ...see _publ_section_exptl_refinement
|
PLAT725_ALERT_1_A D-H Calc 0.91(3), Rep 1.08000 Dev... 0.17 Ang.
C3 -H3 1.555 1.555
| Author Response: ...see _publ_section_exptl_refinement
|
PLAT726_ALERT_1_A H...A Calc 2.57(3), Rep 2.46000 Dev... 0.11 Ang.
H1 -O2 1.555 5.766
| Author Response: ...see _publ_section_exptl_refinement
|
PLAT726_ALERT_1_A H...A Calc 2.75(3), Rep 2.63000 Dev... 0.12 Ang.
H2 -O2 1.555 5.766
| Author Response: ...see _publ_section_exptl_refinement
|
PLAT726_ALERT_1_A H...A Calc 2.51(3), Rep 2.34000 Dev... 0.17 Ang.
H3 -O1 1.555 1.556
| Author Response: ...see _publ_section_exptl_refinement
|
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.72
PLAT355_ALERT_3_C Long O-H Bond (0.82A) O2 - H9 ... 1.01 Ang.
PLAT355_ALERT_3_C Long O-H Bond (0.82A) O2 - H10 ... 1.01 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2 .. O2 .. 2.63 Ang.
PLAT707_ALERT_1_C D...A Calc 3.183(4), Rep 3.178(4), Dev.. 1.25 Sigma
C1 -O2 1.555 5.766
PLAT707_ALERT_1_C D...A Calc 3.391(3), Rep 3.386(4), Dev.. 1.67 Sigma
C3 -O1 1.555 1.556
PLAT728_ALERT_1_C D-H..A Calc 125(2), Rep 123.00 Dev... 2.00 Deg.
C1 -H1 -O2 1.555 1.555 5.766
PLAT728_ALERT_1_C D-H..A Calc 121(2), Rep 119.00 Dev... 2.00 Deg.
C2 -H2 -O2 1.555 1.555 5.766
PLAT731_ALERT_1_C Bond Calc 1.01(5), Rep 1.01(2) ...... 2.50 su-Rat
O2 -H9 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.01(5), Rep 1.01(2) ...... 2.50 su-Rat
O2 -H10 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 1.01(5), Rep 1.01(2) ...... 2.50 su-Rat
O2 -H9 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 1.01(5), Rep 1.01(2) ...... 2.50 su-Rat
O2 -H10 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.84(5), Rep 1.83(2) ...... 2.50 su-Rat
H9 -O1 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.91(3), Rep 1.08000 ...... Missing su
C1 -H1 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.88(3), Rep 1.08000 ...... Missing su
C2 -H2 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.91(3), Rep 1.08000 ...... Missing su
C3 -H3 1.555 1.555
PLAT746_ALERT_1_C H...A Calc 2.57(3), Rep 2.46000 ...... Missing su
H1 -O2 1.555 5.766
PLAT746_ALERT_1_C H...A Calc 2.75(3), Rep 2.63000 ...... Missing su
H2 -O2 1.555 5.766
PLAT746_ALERT_1_C H...A Calc 2.51(3), Rep 2.34000 ...... Missing su
H3 -O1 1.555 1.556
6 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
20 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
22 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion