Crystallography Open Database

Information card for entry 4348723

Preview

Coordinates	4348723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H48 Fe2 N20 O2
Calculated formula	C60 H48 Fe2 N20 O2
SMILES	c1cccc2[n]1[Fe]134([n]5c(C[N]1(C2)Cc1ccccc1[NH2]3)cccc5)N=C=C(C(=C(C#N)C#N)[C-](C#N)C#N)C#[N][Fe]123([N](Cc5cccc[n]15)(Cc1cccc[n]21)Cc1ccccc1[NH2]3)N=C=C(C(=C(C#N)C#N)[C-](C#N)C#N)C#[N]4.OC.OC
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	9.669 ± 0.001 Å
b	24.658 ± 0.002 Å
c	11.567 ± 0.001 Å
α	90°
β	102.631 ± 0.006°
γ	90°
Cell volume	2691 ± 0.4 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
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	0.0886
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
233291 (current)	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.	4348723.cif