Crystallography Open Database

Information card for entry 2217963

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Structure parameters

Chemical name	Iodidotris(triphenylphosphine)copper(I) acetonitrile solvate
Formula	C56 H48 Cu I N P3
Calculated formula	C56 H48 Cu I N P3
SMILES	I[Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
Title of publication	Iodidotris(triphenylphosphine)copper(I) acetonitrile solvate
Authors of publication	Venkatraman, Ramaiyer; Fronczek, Frank R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	4
Pages of publication	m577
a	18.573 ± 0.001 Å
b	20.263 ± 0.001 Å
c	12.7839 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4811.2 ± 0.4 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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