Crystallography Open Database

Information card for entry 7039571

Preview

Coordinates	7039571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 Cl Cu N2
Calculated formula	C45 H40 Cl Cu N2
SMILES	[Cu](Cl)=C1N(C=CN1c1c(cc(cc1C)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C(c1ccccc1)c1ccccc1
Title of publication	Synthesis and characterisation of an N-heterocyclic carbene with spatially-defined steric impact.
Authors of publication	Shaw, Paul; Kennedy, Alan R.; Nelson, David J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	29
Pages of publication	11772 - 11780
a	18.1556 ± 0.0009 Å
b	9.0431 ± 0.0004 Å
c	22.1244 ± 0.0014 Å
α	90°
β	96.965 ± 0.005°
γ	90°
Cell volume	3605.6 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0833
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
185490 (current)	2016-08-07	cif/ Updating files of 7039571, 7039572, 7039573, 7039574 Original log message: Adding full bibliography for 7039571--7039574.cif.	7039571.cif
183659	2016-06-17	cif/ Adding structures of 7039571, 7039572, 7039573, 7039574 via cif-deposit CGI script.	7039571.cif