Information card for entry 1517757

Structure parameters

• Formula: C50 H40 Cl2 N4 O3 P2 Re2
• Calculated formula: C50 H40 Cl2 N4 O3 P2 Re2
• SMILES: [Re]12(=O)(O[Re](=O)([n]3n1c1ccccc1c3)([n]1n2c2ccccc2c1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Synthesis, spectroscopic characterization and X-ray crystal structures of mononuclear and binuclear oxidorhenium(V) complexes containing indazolyl moieties
• Authors of publication: B. Machura; M. Wolff; J. Palion; E. Benoist
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 404
• Pages of publication: 144 - 154
• a: 12.1446 ± 0.0003 Å
• b: 13.1375 ± 0.0003 Å
• c: 17.3433 ± 0.0005 Å
• α: 108.395 ± 0.002°
• β: 105.024 ± 0.002°
• γ: 101.706 ± 0.0018°
• Cell volume: 2410.51 ± 0.12 ų
• Cell temperature: 295 ± 0.2 K
• Ambient diffraction temperature: 295 ± 0.2 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: 0.0431
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No