Crystallography Open Database

Information card for entry 2108077

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Structure parameters

Formula	C38 H46 Br4 Co N2 O4
Calculated formula	C38 H46 Br4 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)cc(Br)c2)cc(Br)c1
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	20.688 ± 0.003 Å
b	20.688 ± 0.003 Å
c	9.0563 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	3356.7 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.1516
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.2007
Weighted residual factors for all reflections included in the refinement	0.2271
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.56085 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199049 (current)	2017-07-25	cif/ hkl/ Adding structures of 2108067, 2108068, 2108069, 2108070, 2108071, 2108072, 2108073, 2108074, 2108075, 2108076, 2108077, 2108078, 2108079, 2108080, 2108081, 2108082, 2108083, 2108084, 2108085, 2108086 via cif-deposit CGI script.	2108077.cif 2108077.hkl