Crystallography Open Database

Information card for entry 8106709

Preview

Coordinates	8106709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 B Fe N10 O2
Calculated formula	C24 H32 B Fe N10 O2
SMILES	[Fe]12(C#N)(C#N)(C#N)[n]3c(cc(C)n3[BH](n3c(cc(C)[n]13)C)n1c(cc(C)[n]21)C)C.c1cc(cc[nH+]1)OC.O
Title of publication	Crystal structure of tris(cyano-(hydrogen tris(3,5-dimethylpyrazolyl)borate))-iron(III) 4-methoxypyridinium monohydrate, C24H32BN10O2Fe
Authors of publication	Ni, Zhong-Hai; Sun, Hao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	885 - 887
a	19.053 ± 0.004 Å
b	9.0666 ± 0.0018 Å
c	16.439 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2839.8 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0793
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
280809 (current)	2023-02-07	cif/ Adding structures of 8106709 via cif-deposit CGI script.	8106709.cif