Crystallography Open Database

Information card for entry 7708610

Preview

Coordinates	7708610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H59 B Cu N2 O2
Calculated formula	C34 H52 B Cu N2 O2
SMILES	[Cu](=C1N(c2c(C(C)C)cccc2C(C)C)CCCN1c1c(C(C)C)cccc1C(C)C)B1OC(C(O1)(C)C)(C)C
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	12.5417 ± 0.0001 Å
b	15.3496 ± 0.0001 Å
c	19.7734 ± 0.0002 Å
α	90°
β	100.749 ± 0.001°
γ	90°
Cell volume	3739.79 ± 0.06 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 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	0.0332
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	7708610.cif