Crystallography Open Database

Information card for entry 1568528

Preview

Coordinates	1568528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H31 F6 Fe N6 O7 S2
Calculated formula	C16 H31 F6 Fe N6 O7 S2
SMILES	[Fe]123([N]4(CC[N]1(CC[N]2(CC[N]3(CC4)C)C)C)C)N=O.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
Title of publication	Acid-induced nitrite reduction of nonheme iron(ii)-nitrite: mimicking biological Fe-NiR reactions.
Authors of publication	Kulbir, ?; Das, Sandip; Devi, Tarali; Ghosh, Somnath; Chandra Sahoo, Subash; Kumar, Pankaj
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	11
Pages of publication	2935 - 2942
a	11.791 ± 0.002 Å
b	14.711 ± 0.003 Å
c	15.692 ± 0.003 Å
α	90°
β	104.111 ± 0.005°
γ	90°
Cell volume	2639.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.115
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.18
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
282296 (current)	2023-04-04	cif/ Updating files of 1568527, 1568528 Original log message: Adding full bibliography for 1568527--1568528.cif.	1568528.cif
281116	2023-02-24	cif/ Adding structures of 1568527, 1568528 via cif-deposit CGI script.	1568528.cif