Crystallography Open Database

Information card for entry 7018274

Preview

Coordinates	7018274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 F3 N4 O3 Rh S
Calculated formula	C18 H14 F3 N4 O3 Rh S
SMILES	[Rh]12([n]3ccccc3c3cccc([n]13)c1cccc[n]21)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Establishing the mechanism of Rh-catalysed activation of O(2) by H(2).
Authors of publication	Inoki, Daisuke; Matsumoto, Takahiro; Hayashi, Hideki; Takashita, Keisuke; Nakai, Hidetaka; Ogo, Seiji
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	15
Pages of publication	4328 - 4334
a	6.83 ± 0.002 Å
b	12.518 ± 0.003 Å
c	12.608 ± 0.003 Å
α	112.088 ± 0.002°
β	99.879 ± 0.003°
γ	101.268 ± 0.001°
Cell volume	943.3 ± 0.4 Å³
Cell temperature	123.2 K
Ambient diffraction temperature	123.2 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 significantly intense reflections	0.0204
Weighted residual factors for all reflections included in the refinement	0.0584
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.7107 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.	7018274.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018274.cif
52021	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7018273, 7018274, 7018275 via cif-deposit CGI script.	7018274.cif