Crystallography Open Database

Information card for entry 4119202

4119201 << 4119202 >> 4119203

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Coordinates	4119202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 O2 Rh
Calculated formula	C33 H31 O2 Rh
SMILES	[Rh]123456([CH2]=[CH2]1)([CH2]=[CH2]2)[cH]1[cH]3[cH]4[c]25[c]61Cc1c(c3c(C2)c(OC)cc2ccccc32)c2ccccc2cc1OC
Title of publication	A Tunable Class of Chiral Cp Ligands for Enantioselective Rhodium(III)-Catalyzed C-H Allylations of Benzamides
Authors of publication	Baihua Ye; Nicolai Cramer
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	636 - 639
a	9.841 ± 0.004 Å
b	11.072 ± 0.003 Å
c	11.722 ± 0.003 Å
α	90°
β	92.397 ± 0.017°
γ	90°
Cell volume	1276.1 ± 0.7 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1028
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
178963 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/92.	4119202.cif
103273	2014-02-27	cif/ Adding structures of 4119202 via cif-deposit CGI script.	4119202.cif