Crystallography Open Database

Information card for entry 7717040

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Coordinates	7717040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H50 Cl Cu N2 O
Calculated formula	C29 H42 Cl Cu N2
Title of publication	A simply accessible organometallic system to gauge electronic properties of N-heterocyclic carbenes.
Authors of publication	Bru, Francis; Charman, Rex S. C.; Bourda, Laurens; Van Hecke, Kristof; Grimaud, Laurence; Liptrot, David J.; Cazin, Catherine S. J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	38
Pages of publication	16030 - 16037
a	17.885 ± 0.0001 Å
b	17.3948 ± 0.0001 Å
c	20.9436 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6515.68 ± 0.08 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 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 all reflections	0.0339
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
295284 (current)	2024-10-06	cif/ Updating files of 7717040, 7717041 Original log message: Adding full bibliography for 7717040--7717041.cif.	7717040.cif
294809	2024-09-20	cif/ Adding structures of 7717040, 7717041 via cif-deposit CGI script.	7717040.cif