Crystallography Open Database

Information card for entry 4112855

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Coordinates	4112855.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{Me3NN]Cu=CPh2
Formula	C36 H39 Cu N2
Calculated formula	C36 H39 Cu N2
SMILES	[Cu]1(N(c2c(cc(cc2C)C)C)C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)=C(c1ccccc1)c1ccccc1
Title of publication	Discrete Bridging and Terminal Copper Carbenes in Copper-Catalyzed Cyclopropanation
Authors of publication	Xuliang Dai; Timothy H. Warren
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	10085 - 10094
a	28.733 ± 0.003 Å
b	11.8213 ± 0.0011 Å
c	19.6365 ± 0.0018 Å
α	90°
β	112.349 ± 0.002°
γ	90°
Cell volume	6168.8 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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