Information card for entry 7035392

Structure parameters

• Formula: C35 H34 Br N4 O3 Re
• Calculated formula: C35 H34 Br N4 O3 Re
• SMILES: [Re]1(Br)([n]2c3ccccc3ccc2C2[NH]1CC(CN2Cc1nc2ccccc2cc1)(C)C)(C#[O])(C#[O])C#[O].c1ccccc1C
• 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: 8.9603 ± 0.0005 Å
• b: 11.1814 ± 0.0008 Å
• c: 17.0562 ± 0.0011 Å
• α: 71.987 ± 0.003°
• β: 79.252 ± 0.004°
• γ: 86.961 ± 0.004°
• Cell volume: 1596.55 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No