Crystallography Open Database

Information card for entry 1540437

Preview

Coordinates	1540437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 Br Ir O P2 S2
Calculated formula	C36 H44 Br Ir O P2 S2
SMILES	Br[Ir]123C(c4c(c5c(cccc5)s4)[P]2(C(C)C)C(C)C)(c2c(c4c(cccc4)s2)[P]3(C(C)C)C(C)C)O1.c1(ccccc1)C
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	14.5417 ± 0.0003 Å
b	11.2071 ± 0.0002 Å
c	22.7055 ± 0.0005 Å
α	90°
β	106.959 ± 0.001°
γ	90°
Cell volume	3539.41 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0214
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0491
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
175906 (current)	2016-02-04	cif/ Updating files of 1540435, 1540436, 1540437, 1540438, 1540439, 1540440 Original log message: Adding full bibliography for 1540435--1540440.cif.	1540437.cif
169777	2015-10-28	cif/ Adding structures of 1540435, 1540436, 1540437, 1540438, 1540439, 1540440 via cif-deposit CGI script.	1540437.cif