Crystallography Open Database

Information card for entry 1558379

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Structure parameters

Chemical name	Di-μ-aqua-bis[aqua(2,2'-bipyridine)(4-nitrobenzoato)cobalt(II)] bis(4-nitrobenzoate)
Formula	C48 H40 Co2 N8 O20
Calculated formula	C48 H40 Co2 N8 O20
SMILES	c1(ccc(cc1)C(=O)O[Co]12([n]3c(c4[n]1cccc4)cccc3)([OH2])[OH2][Co]1([n]3c(c4[n]1cccc4)cccc3)(OC(=O)c1ccc(cc1)N(=O)=O)([OH2])[OH2]2)N(=O)=O.N(=O)(=O)c1ccc(C(=O)[O-])cc1.N(=O)(=O)c1ccc(C(=O)[O-])cc1
Title of publication	Di-μ-aqua-bis[aqua(2,2′-bipyridine)(4-nitrobenzoato)cobalt(II)] bis(4-nitrobenzoate)
Authors of publication	Srinivasan, Bikshandarkoil R.; Harmalkar, Sarvesh S.; D'Souza, Luann R.; Dhuri, Sunder N.
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	6
a	7.2747 ± 0.0005 Å
b	10.4927 ± 0.0008 Å
c	16.356 ± 0.0012 Å
α	97.735 ± 0.002°
β	102.84 ± 0.002°
γ	102.607 ± 0.002°
Cell volume	1165.71 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
253294 (current)	2020-06-20	cif/ hkl/ Adding structures of 1558379 via cif-deposit CGI script.	1558379.cif 1558379.hkl