Crystallography Open Database

Information card for entry 4070327

Preview

Coordinates	4070327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 Cl Ir O P2
Calculated formula	C33 H40 Cl Ir O P2
SMILES	C123c4c5cccc4C(c4c1c(ccc4)[P](C(C)C)(C(C)C)[IrH]3(C#[O])(Cl)[P]5(C(C)C)C(C)C)c1c2cccc1
Title of publication	New Shapes of PC(sp3)P Pincer Complexes
Authors of publication	Azerraf, Clarite; Gelman, Dmitri
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	22
Pages of publication	6578
a	37.475 ± 0.002 Å
b	11.447 ± 0.0006 Å
c	14.6347 ± 0.0008 Å
α	90°
β	108.092 ± 0.001°
γ	90°
Cell volume	5967.6 ± 0.6 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0224
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0496
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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