Crystallography Open Database

Information card for entry 7714676

Preview

Coordinates	7714676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H29 Fe N3 O2 S
Calculated formula	C29 H29 Fe N3 O2 S
SMILES	[Fe]123(Sc4c(C)cccc4C)Oc4c(C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)cc(C)cc4C=O
Title of publication	Reduction of nitrite to nitric oxide and generation of reactive chalcogen species by mononuclear Fe(II) and Zn(II) complexes of thiolate and selenolate.
Authors of publication	Atta, Sayan; Mandal, Amit; Saha, Rahul; Majumdar, Amit
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	3
Pages of publication	949 - 965
a	11.3033 ± 0.0005 Å
b	14.9444 ± 0.0006 Å
c	15.7897 ± 0.0007 Å
α	90°
β	103.715 ± 0.004°
γ	90°
Cell volume	2591.2 ± 0.2 Å³
Cell temperature	160 ± 20 K
Ambient diffraction temperature	160 ± 20 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	0.0327
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
289545 (current)	2024-02-04	cif/ Updating files of 7714674, 7714675, 7714676, 7714677, 7714678, 7714679, 7714680, 7714681, 7714682, 7714683, 7714684, 7714685, 7714686 Original log message: Adding full bibliography for 7714674--7714686.cif.	7714676.cif
288235	2023-12-12	cif/ Adding structures of 7714674, 7714675, 7714676, 7714677, 7714678, 7714679, 7714680, 7714681, 7714682, 7714683, 7714684, 7714685, 7714686 via cif-deposit CGI script.	7714676.cif