Information card for entry 7708545

Structure parameters

• Formula: C21 H19 Cl4 N4 O3 Re
• Calculated formula: C21 H19 Cl4 N4 O3 Re
• SMILES: [Re]1(Cl)([n]2ccccc2c2[n]1ncn2c1ccc(cc1)C(C)(C)C)(C#[O])(C#[O])C#[O].C(Cl)(Cl)Cl
• Title of publication: Phenyl-pyta-tricarbonylrhenium(I) complexes: combining a simplified structure and steric hindrance to modulate the photoluminescence properties.
• Authors of publication: Poirot, Alexandre; Vanucci-Bacqué, Corinne; Delavaux-Nicot, Béatrice; Leygue, Nadine; Saffon-Merceron, Nathalie; Alary, Fabienne; Bedos-Belval, Florence; Benoist, Eric; Fery-Forgues, Suzanne
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• a: 10.9645 ± 0.0007 Å
• b: 18.8237 ± 0.0011 Å
• c: 25.0238 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5164.7 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No