Crystallography Open Database

Information card for entry 7714681

Preview

Coordinates	7714681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 Fe N3 O2 Se
Calculated formula	C27 H25 Fe N3 O2 Se
SMILES	[Se]([Fe]123Oc4c(C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)cc(C)cc4C=O)c1ccccc1
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	19.172 ± 0.005 Å
b	12.076 ± 0.003 Å
c	10.439 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2416.8 ± 1.1 Å³
Cell temperature	148 ± 2 K
Ambient diffraction temperature	147.79 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7714681.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.	7714681.cif