Information card for entry 4326132

Structure parameters

• Formula: C18 H20 Br N6 O4 Re
• Calculated formula: C18 H20 Br N6 O4 Re
• SMILES: [Re]([n]1cn(cc1)C)([n]1cn(cc1)C)([n]1cccc(c1)C(=O)NC)(C#[O])(C#[O])C#[O].[Br-]
• Title of publication: Two Different Hydrogen Bond Donor Ligands Together: A Selectivity Improvement in Organometallic {Re(CO)3} Anion Hosts
• Authors of publication: Laura Ion; Sonia Nieto; Julio Pérez; Lucía Riera; Víctor Riera; Jesús Díaz; Ramón López; Kirsty M. Anderson; Jonathan W. Steed
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8524 - 8531
• a: 17.646 ± 0.004 Å
• b: 9.641 ± 0.0019 Å
• c: 12.888 ± 0.003 Å
• α: 90°
• β: 103.27 ± 0.03°
• γ: 90°
• Cell volume: 2134 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No