Information card for entry 4333129

Structure parameters

• Chemical name: dodecacarbonyltetra-μ-hydrido(μ-phthalazine-κN2:κN3)bis(phthalazine- κN2)tetrarhenium dichloromethane solvate
• Formula: C39 H28 Cl6 N6 O12 Re4
• Calculated formula: C36 H22 N6 O12 Re4
• SMILES: [Re]12([H][Re]([H][Re]([H]1)([H][Re](C#[O])(C#[O])(C#[O])([n]1ncc3ccccc3c1)[n]1ncc3ccccc3c1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])[n]1[n]2cc2c(c1)cccc2)(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: 38.445 ± 0.005 Å
• b: 13.365 ± 0.002 Å
• c: 24.569 ± 0.003 Å
• α: 90°
• β: 128.62 ± 0.02°
• γ: 90°
• Cell volume: 9863 ± 4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No