Crystallography Open Database

Information card for entry 1540436

Preview

Coordinates	1540436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32.5 H40 Ir O2 P2 S2
Calculated formula	C32.5 H40 Ir O2 P2 S2
SMILES	[Ir]123([P](c4c(sc5c4cccc5)C3(O2)c2sc3c(c2[P]1(C(C)C)C(C)C)cccc3)(C(C)C)C(C)C)=O.Cc1ccccc1
Title of publication	Mechanistic studies on the addition of hydrogen to iridaepoxide complexes with subsequent elimination of water
Authors of publication	Doyle, Lauren E.; Piers, Warren E.; Borau-Garcia, Javier; Sgro, Michael J.; Spasyuk, Denis M.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	921
a	12.8155 ± 0.0007 Å
b	14.1374 ± 0.0008 Å
c	19.4358 ± 0.0011 Å
α	105.409 ± 0.002°
β	103.594 ± 0.002°
γ	93.729 ± 0.002°
Cell volume	3269 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0382
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1540436.cif
175906	2016-02-04	cif/ Updating files of 1540435, 1540436, 1540437, 1540438, 1540439, 1540440 Original log message: Adding full bibliography for 1540435--1540440.cif.	1540436.cif
169777	2015-10-28	cif/ Adding structures of 1540435, 1540436, 1540437, 1540438, 1540439, 1540440 via cif-deposit CGI script.	1540436.cif