Crystallography Open Database

Information card for entry 1564269

Preview

Coordinates	1564269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H62 Cl3 Cu N2
Calculated formula	C72 H62 Cl3 Cu N2
SMILES	[Cu](Cl)=C1N(C=CN1c1c(C(c2ccccc2)c2ccccc2)cc(CC)cc1C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)CC)C(c1ccccc1)c1ccccc1.ClCCl
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	12.925 ± 0.0011 Å
b	18.7591 ± 0.0016 Å
c	24.014 ± 0.0019 Å
α	90°
β	91.726 ± 0.004°
γ	90°
Cell volume	5819.8 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0958
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.218
Weighted residual factors for all reflections included in the refinement	0.2297
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	1564269.cif