Information card for entry 7712531

Structure parameters

• Formula: C21 H16 Cl N6 O3 Re
• Calculated formula: C21 H16 Cl N6 O3 Re
• SMILES: [Re]1(Cl)([n]2nc(n(c2c2[n]1nc(n2c1ccccc1)C)c1ccccc1)C)(C#[O])(C#[O])C#[O]
• Title of publication: Using a diphenyl-bi-(1,2,4-triazole) tricarbonylrhenium(I) complex with intramolecular π-π stacking interaction for efficient solid-state luminescence enhancement.
• Authors of publication: Poirot, Alexandre; Vanucci-Bacqué, Corinne; Delavaux-Nicot, Béatrice; Meslien, Clarisse; Saffon-Merceron, Nathalie; Serpentini, Charles-Louis; Bedos-Belval, Florence; Benoist, Eric; Fery-Forgues, Suzanne
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 17
• Pages of publication: 5453 - 5465
• a: 8.3018 ± 0.0005 Å
• b: 22.7231 ± 0.001 Å
• c: 11.6873 ± 0.0007 Å
• α: 90°
• β: 99.998 ± 0.002°
• γ: 90°
• Cell volume: 2171.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No