Crystallography Open Database

Information card for entry 4084514

Preview

Coordinates	4084514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H42 Cl7 Ir O P2
Calculated formula	C35 H42 Cl7 Ir O P2
SMILES	C123c4ccccc4C4c5cccc([P](C(C)C)(C(C)C)[IrH]2(C#[O])(Cl)[P](c2cccc4c32)(C(C)C)C(C)C)c15.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Conformational Flexibility of Dibenzobarrelene-Based PC(sp3)P Pincer Iridium Hydride Complexes: The Role of Hemilabile Functional Groups and External Coordinating Solvents
Authors of publication	Silantyev, Gleb A.; Filippov, Oleg A.; Musa, Sanaa; Gelman, Dmitri; Belkova, Natalia V.; Weisz, Klaus; Epstein, Lina M.; Shubina, Elena S.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	21
Pages of publication	5964
a	22.9924 ± 0.0014 Å
b	14.3047 ± 0.0009 Å
c	11.9202 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3920.5 ± 0.4 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178734 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/45.	4084514.cif
127182	2014-11-12	cif/ Updating files of 4084514 Original log message: Adding full bibliography for 4084514.cif.	4084514.cif
125472	2014-10-16	cif/ Adding structures of 4084514 via cif-deposit CGI script.	4084514.cif