Crystallography Open Database

Information card for entry 4121169

Preview

Coordinates	4121169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H42 N O4 P2 Rh
Calculated formula	C50 H42 N O4 P2 Rh
SMILES	[Rh]1([P](c2c(cccc2)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1)([n]1ccccc1)OC(=O)c1c(cc(cc1)OC)OC
Title of publication	Methoxy-Directed Aryl-to-Aryl 1,3-Rhodium Migration
Authors of publication	Jing Zhang; Jun-Feng Liu; Angel Ugrinov; Anthony F. X. Pillai; Zhong-Ming Sun; Pinjing Zhao
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17270 - 17273
a	21.6627 ± 0.0017 Å
b	17.532 ± 0.0014 Å
c	25.769 ± 0.002 Å
α	90°
β	98.035 ± 0.002°
γ	90°
Cell volume	9690.7 ± 1.3 Å³
Cell temperature	536 ± 2 K
Ambient diffraction temperature	536 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121169.cif
158274	2015-09-24	cif/4 Fixing wrong Z values and formulae	4121169.cif
107346	2014-03-18	cif/ Adding structures of 4121169 via cif-deposit CGI script.	4121169.cif