Crystallography Open Database

Information card for entry 2108070

Preview

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	9.0047 ± 0.0011 Å
b	10.2138 ± 0.0012 Å
c	11.6756 ± 0.0014 Å
α	86.394 ± 0.004°
β	89.775 ± 0.005°
γ	65.652 ± 0.004°
Cell volume	976.1 ± 0.2 Å³
Cell temperature	235 ± 2 K
Ambient diffraction temperature	235 ± 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	0.0751
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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.	2108070.cif 2108070.hkl