Crystallography Open Database

Information card for entry 8106338

Preview

Coordinates	8106338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Co N6 O7
Calculated formula	C16 H18 Co N6 O7
SMILES	C1(=O)c2cccc3C(=O)O[Co]([n]23)(O1)([OH2])([OH2])[OH2].c1ccccc1c1nc(nc(n1)N)N
Title of publication	Crystal structure of triaqua-(pyridine-2,6-dicarboxylato-κ3 O,N,O′)cobalt(II) – 6-phenyl-1,3,5-triazine-2,4-diamine (1/1), C16H18CoN6O7
Authors of publication	Ren-Shu, Wang; Jing, Feng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	901 - 902
a	12.682 ± 0.0011 Å
b	7.9486 ± 0.0006 Å
c	19.6429 ± 0.0015 Å
α	90°
β	103.057 ± 0.003°
γ	90°
Cell volume	1928.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279730 (current)	2022-12-06	cif/ Adding structures of 8106338 via cif-deposit CGI script.	8106338.cif