Crystallography Open Database

Information card for entry 1564271

Preview

Coordinates	1564271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H83 Cu N2 O2
Calculated formula	C91 H83 Cu N2 O2
SMILES	[Cu](=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)/C(=C/c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
Title of publication	Accelerating the Insertion Reactions of (NHC)Cu-H via Remote Ligand Functionalization
Authors of publication	Speelman, Amy L.; Tran, Ba; Erickson, Jeremy D.; Vasiliu, Monica; Dixon, David A.; Bullock, R. Morris
Journal of publication	Chemical Science
Year of publication	2021
a	23.946 ± 0.005 Å
b	12.861 ± 0.003 Å
c	24.517 ± 0.005 Å
α	90°
β	113.26 ± 0.03°
γ	90°
Cell volume	6937 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267840 (current)	2021-07-31	cif/ Adding structures of 1564266, 1564267, 1564268, 1564269, 1564270, 1564271, 1564272, 1564273, 1564274, 1564275 via cif-deposit CGI script.	1564271.cif