Information card for entry 7051938

Structure parameters

• Formula: C34 H26 B F4 N4 O3 Re
• Calculated formula: C34 H26 B F4 N4 O3 Re
• SMILES: [Re]12([N](Cc3[n]1cccc3)(Cc1[n]2cccc1)Cc1ccc2ccc3cccc4ccc1c2c34)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-].N#CC
• Title of publication: Rhenium complexes of chromophore-appended dipicolylamine ligands: syntheses, spectroscopic properties, DNA binding and X-ray crystal structure
• Authors of publication: Mullice, Lucy A.; Laye, Rebecca H.; Harding, Lindsay P.; Buurma, Niklaas J.; Pope, Simon J. A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 12
• Pages of publication: 2140
• a: 18.327 ± 0.002 Å
• b: 14.1537 ± 0.0014 Å
• c: 23.511 ± 0.003 Å
• α: 90°
• β: 96.263 ± 0.006°
• γ: 90°
• Cell volume: 6062.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0497
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No