Crystallography Open Database

Information card for entry 4073478

Preview

Coordinates	4073478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H46 Cl N4 O P2 Rh
Calculated formula	C41 H46 Cl N4 O P2 Rh
Title of publication	Experimental and Computational Study of the Transformation of Terminal Alkynes to Vinylidene Ligands ontrans-(Chloro)bis(phosphine)Rh Fragments and Effects of Phosphine Substituents
Authors of publication	Grotjahn, Douglas B.; Zeng, Xi; Cooksy, Andrew L.; Kassel, W. Scott; DiPasquale, Antonio G.; Zakharov, Lev. N.; Rheingold, Arnold L.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	14
Pages of publication	3385
a	9.6038 ± 0.0006 Å
b	10.514 ± 0.0006 Å
c	19.1961 ± 0.0012 Å
α	90°
β	103.768 ± 0.001°
γ	90°
Cell volume	1882.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0371
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	0.809
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
178623 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/34.	4073478.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073478.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073478.cif
46365	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073478 via cif-deposit CGI script.	4073478.cif