Information card for entry 2006054

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 ų
• 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 Fobs: No