Crystallography Open Database

Information card for entry 4334497

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Structure parameters

Formula	C44 H42 B4 Co2 F16 N8 O4
Calculated formula	C44 H42 B4 Co2 F16 N8 O4
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1cccc2C[N]34Cc5[n](cccc5)[Co]54([n]12)([n]1ccccc1CC3)Oc1c(O5)cc2O[Co]345([n]6ccccc6C[N]5(Cc5[n]3cccc5)CCc3[n]4cccc3)Oc2c1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Unidirectional Charge Transfer in Di-cobalt Valence Tautomeric Compound Finely Tuned by Ancillary Ligand
Authors of publication	Bao Li; Li-Qin Chen; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4136 - 4138
a	8.6399 ± 0.0017 Å
b	9.0423 ± 0.0018 Å
c	15.923 ± 0.003 Å
α	81.82 ± 0.03°
β	88.16 ± 0.03°
γ	78.27 ± 0.03°
Cell volume	1205.6 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1946
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334497.cif
179447	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/44.	4334497.cif
100324	2014-02-04	cif/ Adding structures of 4334497 via cif-deposit CGI script.	4334497.cif