Crystallography Open Database

Information card for entry 2020052

2020051 << 2020052 >> 2020053

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Structure parameters

Chemical name	Bis(nitrito-κ<i>N</i>)[tris(2-aminoethyl)amine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']cobalt(III) chloride
Formula	C6 H18 Cl Co N6 O4
Calculated formula	C6 H18 Cl Co N6 O4
SMILES	[Co]123([N](CC[NH2]1)(CC[NH2]2)CC[NH2]3)(N(=O)=O)N(=O)=O.[Cl-]
Title of publication	Polymorphism of dinitro[tris(2-aminoethyl)amine]cobalt(III) chloride
Authors of publication	Guzei, Ilia A.; Arderne, Charmaine
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	8
a	16.7032 ± 0.0006 Å
b	12.0743 ± 0.0004 Å
c	12.0288 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2425.96 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0548
Weighted residual factors for all reflections included in the refinement	0.0563
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2020052.cif 2020052.hkl
181870	2016-04-06	hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00	2020052.cif 2020052.hkl
152106	2015-07-16	cif/ hkl/ Adding structures of 2020051, 2020052, 2020053 via cif-deposit CGI script.	2020052.cif 2020052.hkl