Crystallography Open Database

Information card for entry 7228644

Preview

Coordinates	7228644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H29 Cl F18 N3 O Rh
Calculated formula	C36 H29 Cl F18 N3 O Rh
SMILES	[Rh]12345(Cl)([N](=C(N1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C.OC
Title of publication	Syntheses, characterisation, and catalytic role of (η5-C5Me5)Rh(iii) guanidinato complexes in transfer hydrogenation (TH) and TH‒etherification
Authors of publication	Kumar, Robin; Thirupathi, Natesan
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	54
Pages of publication	33890
a	12.93 ± 0.005 Å
b	24.943 ± 0.005 Å
c	12.939 ± 0.005 Å
α	90 ± 0.005°
β	107.458 ± 0.005°
γ	90 ± 0.005°
Cell volume	3981 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.0652
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
198507 (current)	2017-07-06	cif/ Adding structures of 7228643, 7228644, 7228645, 7228646, 7228647, 7228648, 7228649, 7228650, 7228651, 7228652, 7228653 via cif-deposit CGI script.	7228644.cif