Crystallography Open Database

Information card for entry 1564273

Preview

Coordinates	1564273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H68 Cu N3
Calculated formula	C82 H68 Cu N3
SMILES	[Cu](N(c1ccccc1)Cc1ccccc1)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
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	27.7289 ± 0.0015 Å
b	14.9712 ± 0.0008 Å
c	17.0546 ± 0.0009 Å
α	90°
β	104.211 ± 0.002°
γ	90°
Cell volume	6863.3 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.1206
Residual factor for significantly intense reflections	0.1143
Weighted residual factors for significantly intense reflections	0.2654
Weighted residual factors for all reflections included in the refinement	0.2684
Goodness-of-fit parameter for all reflections included in the refinement	1.175
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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