Crystallography Open Database

Information card for entry 1543891

Preview

Coordinates	1543891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N O2 Rh
Calculated formula	C18 H22 N O2 Rh
SMILES	[Rh]12345(N(Oc6ccccc16)C(=O)C)[c]1([c]2([c]4([c]3([c]51C)C)C)C)C
Title of publication	Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling.
Authors of publication	Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	169 - 173
a	7.6555 ± 0.0003 Å
b	13.0617 ± 0.0005 Å
c	16.9622 ± 0.0005 Å
α	90°
β	96.793 ± 0.003°
γ	90°
Cell volume	1684.21 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0451
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
196319 (current)	2017-05-06	cif/ Updating files of 1543891, 1543892, 1543893, 1543894 Original log message: Adding full bibliography for 1543891--1543894.cif.	1543891.cif
191538	2017-02-04	cif/ Updating files of 1543891, 1543892, 1543893, 1543894 Original log message: Adding full bibliography for 1543891--1543894.cif.	1543891.cif
185795	2016-08-13	cif/ Adding structures of 1543891, 1543892, 1543893, 1543894 via cif-deposit CGI script.	1543891.cif