Crystallography Open Database

Information card for entry 1513435

Preview

Coordinates	1513435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H33 F3 N O4 Rh S
Calculated formula	C37 H32 F3 N O4 Rh S
SMILES	c1(ccccc1)C(=C\c1ccccc1)/C(=O)c1cccc2[Rh]3456(OS(=O)(=O)C(F)(F)F)([n]7c(c12)cccc7)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
Title of publication	Mild Synthesis of Chalcones via Rhodium(III)-Catalyzed C-C Coupling of Arenes and Cyclopropenones.
Authors of publication	Yu, Songjie; Li, Xingwei
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1220 - 1223
a	11.015 ± 0.008 Å
b	12.485 ± 0.01 Å
c	13.435 ± 0.01 Å
α	102.315 ± 0.01°
β	110.462 ± 0.008°
γ	93.671 ± 0.009°
Cell volume	1672 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1648
Residual factor for significantly intense reflections	0.0957
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513435.cif
104562	2014-03-11	cif/ Adding structures of 1513435 via cif-deposit CGI script.	1513435.cif