Crystallography Open Database

Information card for entry 7028444

Preview

Coordinates	7028444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H48 Cl4 N6 Ni
Calculated formula	C22 H48 Cl4 N6 Ni
SMILES	C(=C(NC(C)C)NC(C)C)(C(=[NH+]C(C)C)NC(C)C)C(=[NH+]C(C)C)NC(C)C.[Cl-][Ni](Cl)(Cl)[Cl-]
Title of publication	Methanetrisamidines in coordination chemistry - syntheses, structures and CH-NH tautomerism.
Authors of publication	Gutschank, Benjamin; Schulz, Stephan; Bläser, Dieter; Wölper, Christoph
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	7
Pages of publication	2907 - 2914
a	18.5823 ± 0.0018 Å
b	18.5823 ± 0.0018 Å
c	18.5823 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	6416.5 ± 1.1 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
179990 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84.	7028444.cif
105320	2014-03-12	cif/ Adding structures of 7028444, 7028445, 7028446 via cif-deposit CGI script.	7028444.cif