Crystallography Open Database

Information card for entry 7157477

Preview

Coordinates	7157477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 Br Cl F6 N2 P Rh S
Calculated formula	C21 H26 Br Cl F6 N2 P Rh S
SMILES	Brc1cn2CC[S](c3ccccc3)[Rh]3456([c]7([c]6([c]5([c]4([c]37C)C)C)C)C)(Cl)[n]2c1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Half-sandwich (η<sup>5</sup>-Cp*)Rh(iii) complexes of pyrazolated organo-sulfur/selenium/tellurium ligands: efficient catalysts for base/solvent free C-N coupling of chloroarenes under aerobic conditions.
Authors of publication	Sharma, Charu; Srivastava, Avinash Kumar; Sharma, Kamal Nayan; Joshi, Raj Kumar
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	18
Pages of publication	3599 - 3606
a	12.562 ± 0.003 Å
b	11.151 ± 0.002 Å
c	19.041 ± 0.004 Å
α	90°
β	91.874 ± 0.003°
γ	90°
Cell volume	2665.8 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	9
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
252923 (current)	2020-06-05	cif/ Updating files of 7157476, 7157477 Original log message: Adding full bibliography for 7157476--7157477.cif.	7157477.cif
251070	2020-04-23	cif/ Adding structures of 7157476, 7157477 via cif-deposit CGI script.	7157477.cif