Crystallography Open Database

Information card for entry 8105325

Preview

Coordinates	8105325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Br2 Fe N5 O3
Calculated formula	C17 H16 Br2 Fe N5 O3
SMILES	Brc1cc2O[Fe]34(Oc5c(C=[N]4CCC[N]3=Cc2cc1)ccc(Br)c5)([OH2])N=N#N
Title of publication	Crystal structure of aqua-azido-κ1 N-(6,6′-((propane-1,3-diylbis(azanylylidene))bis(methanylylidene))bis(3-bromophenolato)-κ4 N,N′,O,O′iron(III), C17H16Br2FeN5O3
Authors of publication	Xiao, Jianchang; Zhou, Cun; Huang, Meifen; Tan, Hui; Wu, Qiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	4
Pages of publication	903 - 904
a	11.9307 ± 0.0009 Å
b	14.8166 ± 0.0017 Å
c	22.923 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4052.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0982
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.2139
Weighted residual factors for all reflections included in the refinement	0.2497
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275756 (current)	2022-06-03	cif/ Adding structures of 8105325 via cif-deposit CGI script.	8105325.cif