Information card for entry 4333133

Structure parameters

• Chemical name: dodecacarbonyltetra-μ-hydrobis(μ-phthalazine-κN2:κN3)tetrarhenium dichloromethane solvate
• Formula: C29 H18 Cl2 N4 O12 Re4
• Calculated formula: C28 H16 N4 O12 Re4
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[H][Re]([H][Re]3([H][Re]([H]1)([n]1cc4ccccc4c[n]31)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([n]1cc3ccccc3c[n]21)(C#[O])(C#[O])C#[O]
• Title of publication: Luminescent Hydrido-Carbonyl Clusters of Rhenium Containing Bridging 1,2-Diazine Ligands
• Authors of publication: Panigati, Monica; Donghi, Daniela; D'Alfonso, Giuseppe; Mercandelli, Pierluigi; Sironi, Angelo; D'Alfonso, Laura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10909 - 10921
• a: 10.858 ± 0.003 Å
• b: 9.76 ± 0.003 Å
• c: 17.527 ± 0.005 Å
• α: 90°
• β: 98.84 ± 0.02°
• γ: 90°
• Cell volume: 1835.3 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No