Crystallography Open Database

Information card for entry 4347609

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Structure parameters

Formula	C28 H20 Br8 Co N3 O5
Calculated formula	C28 H20 Br8 Co N3 O5
SMILES	Brc1c2O[Co]3(Oc4c(O3)c(Br)c(Br)c(Br)c4Br)(Oc2c(Br)c(Br)c1Br)([n]1ccccc1)[n]1ccccc1.[nH+]1ccccc1.OC
Title of publication	Solvent-Triggered Cis/Trans Isomerism in Cobalt Dioxolene Chemistry: Distinguishing Effects of Packing on Valence Tautomerism.
Authors of publication	Panja, Anangamohan; Jana, Narayan Ch; Bauzá, Antonio; Frontera, Antonio; Mathonière, Corine
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	17
Pages of publication	8331 - 8340
a	9.04 ± 0.002 Å
b	18.65 ± 0.005 Å
c	10.217 ± 0.003 Å
α	90°
β	93.598 ± 0.003°
γ	90°
Cell volume	1719.2 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4347609.cif
232404	2019-11-23	cif/ Adding structures of 4347609, 4347610 via cif-deposit CGI script.	4347609.cif