Crystallography Open Database

Information card for entry 2108084

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Structure parameters

Formula	C38 H44 Br6 Co N2 O4
Calculated formula	C38 H44 Br6 Co N2 O4
SMILES	Brc1c[n]([Co]23(Oc4c(O2)cc(cc4C(C)(C)C)C(C)(C)C)(Oc2c(O3)c(cc(c2)C(C)(C)C)C(C)(C)C)[n]2cc(Br)c(Br)c(Br)c2)cc(Br)c1Br
Title of publication	Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes
Authors of publication	Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	304 - 312
a	8.807 ± 0.0006 Å
b	10.6922 ± 0.0008 Å
c	11.4658 ± 0.0013 Å
α	91.692 ± 0.008°
β	93.393 ± 0.007°
γ	93.903 ± 0.006°
Cell volume	1074.69 ± 0.16 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.4997 Å
Diffraction radiation type	Synchrotron,monochromatic
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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