Information card for entry 4070980

Structure parameters

• Formula: C25 H21 Cl N5 O3 Re
• Calculated formula: C25 H21 Cl N5 O3 Re
• SMILES: c1cccc2c3c4ccccn4c(c4ccc(cc4)N(C)C)[n]3[Re](C#[O])(C#[O])(C#[O])(Cl)[n]12.N#CC
• Title of publication: Computational and Spectroscopic Studies of New Rhenium(I) Complexes Containing Pyridylimidazo[1,5-a]pyridine Ligands: Charge Transfer and Dual Emission by Fine-Tuning of Excited States
• Authors of publication: Salassa, Luca; Garino, Claudio; Albertino, Andrea; Volpi, Giorgio; Nervi, Carlo; Gobetto, Roberto; Hardcastle, Kenneth I.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1427
• a: 14.4025 ± 0.0016 Å
• b: 12.6203 ± 0.0015 Å
• c: 14.9129 ± 0.0018 Å
• α: 90°
• β: 116.677 ± 0.005°
• γ: 90°
• Cell volume: 2422.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No