Crystallography Open Database

Information card for entry 4513972

Preview

Coordinates	4513972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl N
Calculated formula	C22 H16 Cl N
SMILES	Clc1ccc([C@@H](c2cccc3cccnc23)c2ccccc2)cc1
Title of publication	Rh(I)/NHC*-Catalyzed Site- and Enantioselective Functionalization of C(sp3)‒H Bonds Toward Chiral Triarylmethanes
Authors of publication	Kim, Ju Hyun; Greßies, Steffen; Boultadakis-Arapinis, Mélissa; Daniliuc, Constantin; Glorius, Frank
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	11
Pages of publication	7652
a	6.0503 ± 0.0007 Å
b	14.698 ± 0.002 Å
c	18.444 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1640.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188904 (current)	2016-12-05	cif/ Updating files of 4513972, 4513973 Original log message: Adding full bibliography for 4513972--4513973.cif.	4513972.cif
187303	2016-10-13	cif/ Adding structures of 4513972, 4513973 via cif-deposit CGI script.	4513972.cif