Crystallography Open Database

Information card for entry 7708611

Preview

Coordinates	7708611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H66 B Cu N4 O2 S
Calculated formula	C46 H66 B Cu N4 O2 S
SMILES	[Cu](=C1N(CCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C1(SC(=N\c2ccccc2)/N1C(C)(C)C)B1OC(C)(C)C(O1)(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	10.9964 ± 0.0002 Å
b	11.2752 ± 0.0002 Å
c	19.2382 ± 0.0003 Å
α	93.552 ± 0.001°
β	103.108 ± 0.002°
γ	90.514 ± 0.001°
Cell volume	2318.02 ± 0.07 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7708611.cif