Crystallography Open Database

Information card for entry 4085478

Preview

Coordinates	4085478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H48 B Cl2 F48 O P2 Rh
Calculated formula	C91 H48 B Cl2 F48 O P2 Rh
Title of publication	Rh‒POP Pincer Xantphos Complexes for C‒S and C‒H Activation. Implications for Carbothiolation Catalysis
Authors of publication	Ren, Peng; Pike, Sebastian D.; Pernik, Indrek; Weller, Andrew S.; Willis, Michael C.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	4
Pages of publication	711
a	12.825 ± 0.003 Å
b	17.213 ± 0.003 Å
c	21.406 ± 0.004 Å
α	100.16 ± 0.03°
β	98.01 ± 0.03°
γ	90.75 ± 0.03°
Cell volume	4602.6 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178743 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/54.	4085478.cif
132961	2015-03-04	cif/ Updating files of 4085478, 4085479, 4085480, 4085481, 4085482, 4085483, 4085484, 4085485, 4085486, 4085487 Original log message: Adding full bibliography for 4085478--4085487.cif.	4085478.cif
131609	2015-02-10	cif/ Adding structures of 4085478, 4085479, 4085480, 4085481, 4085482, 4085483, 4085484, 4085485, 4085486, 4085487 via cif-deposit CGI script.	4085478.cif