Crystallography Open Database

Information card for entry 7708616

Preview

Coordinates	7708616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H68 B Cu N4 O3
Calculated formula	C54 H68 B Cu N4 O3
SMILES	[Cu](=C1N(CCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(=O)N(c2ccccc2)[B]21OC(C(O2)(C)C)(C)C)c1ccccc1.c1ccccc1
Title of publication	A Stable Ring-Expanded NHC-Supported Copper Boryl and its Reactivity towards Heterocumulenes
Authors of publication	Horsley Downie, Thomas Mardale; Charman, Rex S. C.; Hall, Jonathan W.; Mahon, Mary F.; Lowe, John P.; Liptrot, David Jonathan
Journal of publication	Dalton Transactions
Year of publication	2021
a	13.1041 ± 0.0001 Å
b	20.9155 ± 0.0002 Å
c	19.005 ± 0.0002 Å
α	90°
β	107.294 ± 0.001°
γ	90°
Cell volume	4973.38 ± 0.08 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
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	0.0368
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270120 (current)	2021-10-29	cif/ Adding structures of 7708610, 7708611, 7708612, 7708613, 7708614, 7708615, 7708616 via cif-deposit CGI script.	7708616.cif