Crystallography Open Database

Information card for entry 7713430

Preview

Coordinates	7713430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Fe I N O2 S
Calculated formula	C15 H12 Fe I N O2 S
SMILES	I[Fe]12([S](Cc3[n]1cccc3)c1ccccc1C2)(C#[O])C#[O]
Title of publication	Structural and functional biomimetics of [Fe]-hydrogenase featuring a mono-, di- or tetrasubstituted pyridine ligand with a <i>fac</i>-C, N, and S ligation.
Authors of publication	Song, Li-Cheng; Zhang, Zhen-Qing; Liu, Bei-Bei
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	27
Pages of publication	9215 - 9228
a	11.475 ± 0.002 Å
b	11.29 ± 0.002 Å
c	12.225 ± 0.002 Å
α	90°
β	91.3 ± 0.03°
γ	90°
Cell volume	1583.4 ± 0.5 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	7
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	0.0549
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
285162 (current)	2023-07-12	cif/ Adding structures of 7713426, 7713427, 7713428, 7713429, 7713430 via cif-deposit CGI script.	7713430.cif