Crystallography Open Database

Information card for entry 4348721

Preview

Coordinates	4348721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H36 Fe2 N20
Calculated formula	C56 H36 Fe2 N20
SMILES	c1cccc2[n]1[Fe]134([n]5ccccc5C[N]3(Cc3cccc[n]13)C2)N=C=C(C#[N][Fe]123(N=C=C(C#[N]4)C(=C(C#N)C#N)[C-](C#N)C#N)[n]4ccccc4C[N]3(Cc3cccc[n]23)Cc2cccc[n]12)C(=C(C#N)C#N)[C-](C#N)C#N
Title of publication	Dinuclear Spin-Crossover Complexes Based on Tetradentate and Bridging Cyanocarbanion Ligands.
Authors of publication	Milin, Eric; Belaïd, Sabrina; Patinec, Véronique; Triki, Smail; Chastanet, Guillaume; Marchivie, Mathieu
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	17
Pages of publication	9038 - 9046
a	10.908 ± 0.004 Å
b	18.7029 ± 0.001 Å
c	13.781 ± 0.0005 Å
α	90°
β	106.433 ± 0.008°
γ	90°
Cell volume	2696.6 ± 1 Å³
Cell temperature	375 K
Ambient diffraction temperature	375 K
Number of distinct elements	4
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	0.244
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1869
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4348721.cif
233291	2019-11-23	cif/ Adding structures of 4348704, 4348705, 4348706, 4348707, 4348708, 4348709, 4348710, 4348711, 4348712, 4348713, 4348714, 4348715, 4348716, 4348717, 4348718, 4348719, 4348720, 4348721, 4348722, 4348723, 4348724 via cif-deposit CGI script.	4348721.cif