Crystallography Open Database

Information card for entry 1562053

1562052 << 1562053 >> 1562054

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Coordinates	1562053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H98 B4 Co2 F8 Fe2 N36 O6
Calculated formula	C78 H98 B4 Co2 F8 Fe2 N36 O6
SMILES	[BH]12n3c(cc(C)[n]3[Fe]3(C#[N][Co]45([N]#C[Fe]67(C#[N][Co]89([N]#C3)([n]3ccn(c3C(=O)c3[n]8ccn3C)C)[n]3ccn(c3C(=O)c3[n]9ccn3C)C)(C#N)[n]3c(cc(C)n3[BH](n3[n]6c(cc3C)C)n3[n]7c(cc3C)C)C)([n]3ccn(c3C(=O)c3[n]4ccn3C)C)[n]3ccn(c3C(=O)c3[n]5ccn3C)C)(C#N)([n]3n1c(cc3C)C)[n]1c(cc(n21)C)C)C.[B](F)(F)(F)[F-].O=CN(C)C.[B](F)(F)(F)[F-].O=CN(C)C
Title of publication	Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes
Authors of publication	Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake
Journal of publication	The Journal of Physical Chemistry A
Year of publication	2021
a	13.2612 ± 0.0006 Å
b	13.2975 ± 0.0006 Å
c	15.778 ± 0.0007 Å
α	88.404 ± 0.003°
β	70.475 ± 0.002°
γ	82.323 ± 0.003°
Cell volume	2598.4 ± 0.2 Å³
Cell temperature	275 ± 2 K
Ambient diffraction temperature	275 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1094
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.2092
Weighted residual factors for all reflections included in the refinement	0.2383
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
264494 (current)	2021-04-24	cif/ Adding structures of 1562053 via cif-deposit CGI script.	1562053.cif