Crystallography Open Database

Information card for entry 8106963

Preview

Coordinates	8106963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 Fe N3 O3 S
Calculated formula	C23 H19 Fe N3 O3 S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1(S(=O)(=O)n2c3ncccc3nc2c2ccc(OC)cc2)[cH]5[cH]6[cH]7[cH]81
Title of publication	Crystal structure of 3-ferrocenylsulfonyl-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridine, C23H19FeN3O3S
Authors of publication	Wang, Yu-Xian; Wang, Lu-Yao; Guo, Xiao-Long; Li, Lu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	641 - 643
a	13.1372 ± 0.0006 Å
b	9.6866 ± 0.0005 Å
c	15.97 ± 0.0008 Å
α	90°
β	92.499 ± 0.002°
γ	90°
Cell volume	2030.33 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282014 (current)	2023-03-23	cif/ Adding structures of 8106963 via cif-deposit CGI script.	8106963.cif