Crystallography Open Database

Information card for entry 1552086

1552085 << 1552086 >> 1552087

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Coordinates	1552086.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CholestCAACCuCl
Formula	C46 H74 Cl Cu N2
Calculated formula	C46 H74 Cl Cu N2
SMILES	[Cu](Cl)=C1N(C(C[C@@]21CC[C@@]1([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CC[C@H]1C2)[C@@H](CCCC(C)C)C)C)C)(C)C)c1c(cccc1C(C)C)C(C)C.N#CC
Title of publication	The debut of chiral cyclic (alkyl)(amino)carbenes (CAACs) in enantioselective catalysis
Authors of publication	Pichon, Delphine; Soleilhavoup, Michele; Morvan, Jennifer; Junor, Glen P.; Vives, Thomas; Crévisy, Christophe; Lavallo, Vincent; Campagne, Jean-Marc; Mauduit, Marc; Jazzar, Rodolphe; Bertrand, Guy
Journal of publication	Chemical Science
Year of publication	2019
a	10.249 ± 0.0013 Å
b	12.0899 ± 0.0015 Å
c	17.74 ± 0.002 Å
α	90°
β	91.269 ± 0.002°
γ	90°
Cell volume	2197.6 ± 0.5 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
216965 (current)	2019-07-12	cif/ Adding structures of 1552086 via cif-deposit CGI script.	1552086.cif