Crystallography Open Database

Information card for entry 7052756

Preview

Coordinates	7052756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 Cl3 N3 O Rh
Calculated formula	C25 H29 Cl3 N3 O Rh
SMILES	[Rh]1(=C2N(C=CN2C)C(=[N]1c1c(cccc1C(C)C)C(C)C)c1ccccc1)(Cl)C#[O].ClCCl
Title of publication	Investigation of ligand steric effects on a highly cis-selective Rh(i) cyclopropanation catalyst
Authors of publication	Rosenberg, Marianne Lenes; Langseth, Eirin; Krivokapic, Alexander; Gupta, Nalinava Sen; Tilset, Mats
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	10
Pages of publication	2306
a	11.1361 ± 0.0008 Å
b	14.0517 ± 0.0011 Å
c	17.3518 ± 0.0013 Å
α	90°
β	100.951 ± 0.001°
γ	90°
Cell volume	2665.8 ± 0.3 Å³
Cell temperature	105 K
Ambient diffraction temperature	105 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	0.0359
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for all reflections	0.0374
Weighted residual factors for significantly intense reflections	0.027
Weighted residual factors for all reflections included in the refinement	0.0262
Goodness-of-fit parameter for all reflections included in the refinement	1.1229
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7052756.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052756.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052756.cif
28150	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7052756, 7052757 via cif-deposit CGI script.	7052756.cif