Crystallography Open Database

Information card for entry 4087686

Preview

Coordinates	4087686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H47 Ir O3 P2
Calculated formula	C25 H47 Ir O3 P2
SMILES	[C@]123[C@H]4CCC[C@@H]1C[P@](C(C2)(C)C)(C(C)(C)C)[Ir]13(C#[O])(OO1)[P](C4)(C(C)(C)C)C(C)(C)C.[C@@]123[C@@H]4CCC[C@H]1C[P@@](C(C2)(C)C)(C(C)(C)C)[Ir]13(C#[O])(OO1)[P](C4)(C(C)(C)C)C(C)(C)C
Title of publication	Iridium Pincer Complexes with an Olefin Backbone
Authors of publication	Polukeev, Alexey V.; Wendt, Ola F.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4262
a	10.7318 ± 0.0009 Å
b	14.6952 ± 0.001 Å
c	19.8699 ± 0.0019 Å
α	90°
β	98.409 ± 0.008°
γ	90°
Cell volume	3099.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
236920 (current)	2019-11-24	cif/ Adding structures of 4087685, 4087686 via cif-deposit CGI script.	4087686.cif