Crystallography Open Database

Information card for entry 7228648

Preview

Coordinates	7228648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H25 Cl F18 Ir N3
Calculated formula	C35 H25 Cl F18 Ir N3
SMILES	[Ir]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]2([c]5([c]4([c]31C)C)C)C)C
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	8.8697 ± 0.0004 Å
b	13.3962 ± 0.0006 Å
c	16.587 ± 0.002 Å
α	94.899 ± 0.008°
β	103.171 ± 0.008°
γ	97.543 ± 0.004°
Cell volume	1888.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	7228648.cif