Crystallography Open Database

Information card for entry 8106543

Preview

Coordinates	8106543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Fe N3 O2 S
Calculated formula	C16 H13 Fe N3 O2 S
SMILES	[Fe]12345678([c]9(S(=O)(=O)n%10cnc%11c%10nccc%11)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Crystal structure of 1-ferrocenylsulfonyl-1H-imidazo[4,5-b]pyridine, C16H13FeN3O2S
Authors of publication	Hu, Jing; Wang, Lu-Yao; Guo, Xiao-Long; Li, Lu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	383 - 384
a	8.1311 ± 0.0009 Å
b	11.6852 ± 0.0013 Å
c	17.044 ± 0.002 Å
α	102.754 ± 0.006°
β	92.548 ± 0.007°
γ	105.563 ± 0.006°
Cell volume	1512.3 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
280519 (current)	2023-01-23	cif/ Adding structures of 8106543 via cif-deposit CGI script.	8106543.cif