Crystallography Open Database

Information card for entry 4317060

Preview

Coordinates	4317060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 B Br Cu N5
Calculated formula	C44 H41 B Br Cu N5
SMILES	[Cu]123(Br)[N](Cc4[n]1cccc4)(Cc1cccc[n]21)Cc1[n]3cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C
Title of publication	Structural Comparison of Copper(I) and Copper(II) Complexes with Tris(2-pyridylmethyl)amine Ligand
Authors of publication	William T. Eckenhoff; Tomislav Pintauer
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10617 - 10626
a	14.1435 ± 0.0004 Å
b	17.8829 ± 0.0005 Å
c	15.0883 ± 0.0004 Å
α	90°
β	100.33°
γ	90°
Cell volume	3754.38 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.045
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179250 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/70.	4317060.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317060.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317060.cif
10572	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4317060 via cif-deposit CGI script.	4317060.cif