Information card for entry 7035390

Structure parameters

• Formula: C25 H22 Br N4 O3 Re
• Calculated formula: C25 H22 Br N4 O3 Re
• SMILES: [Re]1(Br)([NH](CC[NH]1Cc1nc2c(cccc2)cc1)Cc1nc2c(cc1)cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Stereoelectronic control of photophysics: red and yellow axial and equatorial anomers of a rhenium-quinoline complex.
• Authors of publication: Platel, Rachel H.; Coogan, Michael P.; Platts, James A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 11700 - 11704
• a: 13.2087 ± 0.0009 Å
• b: 7.5055 ± 0.0005 Å
• c: 24.8936 ± 0.0018 Å
• α: 90°
• β: 104.4 ± 0.005°
• γ: 90°
• Cell volume: 2390.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No