Information card for entry 4311672

Structure parameters

• Formula: C54 H54 Br8 N4 O2 P2 Re2
• Calculated formula: C54 H54 Br8 N4 O2 P2 Re2
• SMILES: [Re](Br)(Br)(Br)(Br)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)=Nc1ccccc1NC.CC1CC1
• Title of publication: Unusual Reactivity of the {ReVO}3+ Core: Syntheses and Characterization of Novel Rhenium Halide Complexes with N-Methyl-o-diaminobenzene
• Authors of publication: Lihui Wei; John W. Babich; Jon Zubieta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6445 - 6454
• a: 9.8825 ± 0.0008 Å
• b: 15.6832 ± 0.0014 Å
• c: 20.8231 ± 0.0018 Å
• α: 90.885 ± 0.002°
• β: 98.274 ± 0.002°
• γ: 94.655 ± 0.002°
• Cell volume: 3182 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No