Crystallography Open Database

Information card for entry 2006054

2006053 << 2006054 >> 2006055

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Coordinates	2006054.cif
Original IUCr paper	HTML

Structure parameters

Common name	Mer,trans-(acetonitrile)trichlorobis(triphenylphosphine)rhenium(III)
Chemical name	(OC-6-13)-(Acetonitrile)trichlorobis(triphenylphosphine)rhenium(III)
Formula	C38 H33 Cl3 N P2 Re
Calculated formula	C38 H33 Cl3 N P2 Re
SMILES	[Re]([N]#CC)(Cl)(Cl)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Reinvestigation of <i>mer</i>,<i>trans</i>-(Acetonitrile)trichlorobis(triphenylphosphine)rhenium(III)
Authors of publication	Davis, M.; Bélanger-Gariépy, F.; Zargarian, D.; Beauchamp, A. L.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	4
Pages of publication	428 - 430
a	9.988 ± 0.002 Å
b	15.154 ± 0.005 Å
c	23.193 ± 0.007 Å
α	90°
β	90.31 ± 0.02°
γ	90°
Cell volume	3510.4 ± 1.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.0588
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for all reflections	0.0839
Weighted residual factors for significantly intense reflections	0.0791
Goodness-of-fit parameter for all reflections	0.865
Goodness-of-fit parameter for significantly intense reflections	0.982
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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