Crystallography Open Database

Information card for entry 4132428

Preview

Coordinates	4132428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H53 Cr2 Fe N21 O6
Calculated formula	C61 H53 Cr2 Fe N21 O6
SMILES	[Fe]1234([N]#C[Cr]5678(C#N)[n]9c(cccc9C(C)=[N]5N=C(c5ccccc5)O7)C(C)=[N]6N=C(c5ccccc5)O8)([n]5c(cccc5C(C)=[N]1NC(=[O]3)N)C(C)=[N]2NC(N)=[O]4)[N]#C[Cr]1234(C#N)[n]5c(cccc5C(C)=[N]1N=C(c1ccccc1)O3)C(C)=[N]2N=C(c1ccccc1)O4
Title of publication	Cyano-Bridged Fe(II)-Cr(III) Single-Chain Magnet Based on Pentagonal Bipyramid Units: On the Added Value of Aligned Axial Anisotropy.
Authors of publication	Pichon, Céline; Suaud, Nicolas; Duhayon, Carine; Guihéry, Nathalie; Sutter, Jean-Pascal
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7698 - 7704
a	17.9823 ± 0.0008 Å
b	23.0229 ± 0.001 Å
c	17.6605 ± 0.0008 Å
α	90°
β	93.5112 ± 0.0016°
γ	90°
Cell volume	7297.8 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0408
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for all reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0353
Weighted residual factors for all reflections included in the refinement	0.0345
Goodness-of-fit parameter for all reflections included in the refinement	1.0632
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
242416 (current)	2019-11-26	cif/ Adding structures of 4132428 via cif-deposit CGI script.	4132428.cif