Crystallography Open Database

Information card for entry 7037107

Preview

Coordinates	7037107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N6
Calculated formula	C16 H16 N6
SMILES	n1c2c3c(nc1N(C)C)ccc1nc(nc(cc2)c31)N(C)C
Title of publication	Counter-ligand control of the electronic structure in dinuclear copper-tetrakisguanidine complexes.
Authors of publication	Ziesak, Alexandra; Wesp, Tobias; Hübner, Olaf; Kaifer, Elisabeth; Wadepohl, Hubert; Himmel, Hans-Jörg
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	44
Pages of publication	19111 - 19125
a	10.2045 ± 0.0005 Å
b	4.3265 ± 0.0002 Å
c	15.5492 ± 0.0007 Å
α	90°
β	98.654 ± 0.005°
γ	90°
Cell volume	678.68 ± 0.06 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	3
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	0.0936
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2313
Weighted residual factors for all reflections included in the refinement	0.2414
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7037107.cif
170199	2015-11-07	cif/ Adding structures of 7037106, 7037107, 7037108, 7037109, 7037110, 7037111 via cif-deposit CGI script.	7037107.cif