Crystallography Open Database

Information card for entry 4036354

Preview

Coordinates	4036354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 Cl Cu N2
Calculated formula	C23 H26 Cl Cu N2
SMILES	[Cu](Cl)=C1N([C@@H]2[C@H](N1C(C)C)C1c3ccccc3C2c2c1cccc2)C(C)C
Title of publication	A Bicyclic N-Heterocyclic Carbene as a Bulky but Accessible Ligand: Application to the Copper-Catalyzed Borylations of Aryl Halides.
Authors of publication	Ando, Shin; Matsunaga, Hirofumi; Ishizuka, Tadao
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	19
Pages of publication	9671 - 9681
a	9.6831 ± 0.0003 Å
b	14.5775 ± 0.0005 Å
c	14.0503 ± 0.0004 Å
α	90°
β	93.9397 ± 0.0008°
γ	90°
Cell volume	1978.59 ± 0.11 Å³
Cell temperature	98 K
Ambient diffraction temperature	98 K
Number of distinct elements	5
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	0.0695
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1864
Weighted residual factors for all reflections included in the refinement	0.1869
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234593 (current)	2019-11-23	cif/ Adding structures of 4036354 via cif-deposit CGI script.	4036354.cif