Crystallography Open Database

Information card for entry 7042378

Preview

Coordinates	7042378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 F6 Ir N O5 P2 S4
Calculated formula	C31 H38 F6 Ir N O5 P2 S4
SMILES	[IrH2]123([P](c4c5c(sc4[C]3(=[O]2)c2sc3c(c2[P]1(C(C)C)C(C)C)cccc3)cccc5)(C(C)C)C(C)C)OS(=O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
Title of publication	Cationic PCP iridaepoxide and carbene complexes for facile water elimination and activation processes.
Authors of publication	Doyle, Lauren E.; Piers, Warren E.; Bi, David W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	13
Pages of publication	4346 - 4354
a	19.052 ± 0.0003 Å
b	16.367 ± 0.0008 Å
c	23.821 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7428 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
195083 (current)	2017-04-05	cif/ Updating files of 7042378, 7042379 Original log message: Adding full bibliography for 7042378--7042379.cif.	7042378.cif
194117	2017-03-09	cif/ Adding structures of 7042378, 7042379 via cif-deposit CGI script.	7042378.cif