Crystallography Open Database

Information card for entry 1551719

Preview

Coordinates	1551719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 Br2 Cu F6 N5 O2 P
Calculated formula	C24 H26 Br2 Cu F6 N5 O2 P
SMILES	c12c3cc(cc1C=[N]1CCC[N]4=Cc5c(O[Cu]14O2)c(CN(CC[NH2+]C3)CCC#N)cc(c5)Br)Br.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Crystal and Molecular Structure of a Cu(II) Complex with Macrocyclic Ligand of 10,12-dibromo-6-ethylcyanide-3,6,14,18-tetraazapentaicosa-1(25), 8(24),10,12,13,19,21,23-octaene-24,25-diol
Authors of publication	GOLCHOUBIAN, Hamid; FATEH, Davod Sadeghi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	37
a	8.6189 ± 0.0002 Å
b	17.9591 ± 0.0007 Å
c	18.4009 ± 0.0006 Å
α	90°
β	102.256 ± 0.0019°
γ	90°
Cell volume	2783.32 ± 0.16 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216331 (current)	2019-06-20	cif/ Adding structures of 1551719 via cif-deposit CGI script.	1551719.cif