Crystallography Open Database

Information card for entry 8104667

Preview

Coordinates	8104667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H44 Cl2 Co N6 O5
Calculated formula	C28 H44 Cl2 Co N6 O5
SMILES	c1cccc2[n]1[Co]1([n]3c(cccc3)N2CCCC)([n]2ccccc2N(c2cccc[n]12)CCCC)([OH2])[OH2].[Cl-].[Cl-].O.O.O
Title of publication	The crystal structure of cis-diaqua-bis (N-butyl-N-(pyridin-2-yl)pyridin-2-amine-κ 2 N,N′)cobalt(II)] dichloride trihydrate, C28H44Cl2N6O5Co
Authors of publication	Alexander, Orbett T.; Alberto, Roger; Roodt, Andreas
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	1065 - 1068
a	11.201 ± 0.002 Å
b	12.699 ± 0.003 Å
c	12.8 ± 0.004 Å
α	100.3 ± 0.09°
β	103.18 ± 0.09°
γ	106.77 ± 0.06°
Cell volume	1637.9 ± 1.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0479
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273495 (current)	2022-03-07	cif/ Adding structures of 8104667 via cif-deposit CGI script.	8104667.cif