Crystallography Open Database

Information card for entry 4306842

Preview

Coordinates	4306842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 Cl Cu N3 O5
Calculated formula	C28 H33 Cl Cu N3 O5
SMILES	[Cu]12([N]3(CC[N]1(CC[N]2(CC3)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C#[O].Cl(=O)(=O)(=O)[O-]
Title of publication	63Cu NMR Spectroscopy of Copper(I) Complexes with Various Tridentate Ligands: CO as a Useful 63Cu NMR Probe for Sharpening 63Cu NMR Signals and Analyzing the Electronic Donor Effect of a Ligand
Authors of publication	Masato Kujime; Takuya Kurahashi; Masaaki Tomura; Hiroshi Fujii
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	541 - 551
a	16.205 ± 0.003 Å
b	17.827 ± 0.003 Å
c	18.731 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5411.1 ± 1.6 Å³
Cell temperature	173.2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4306842.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306842.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306842.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306842.cif