Information card for entry 4326129

Structure parameters

• Formula: C16 H18 N7 O6 Re
• Calculated formula: C16 H18 N7 O6 Re
• SMILES: [Re]([n]1cn(cc1)C)([n]1cn(cc1)C)([n]1cccc(N)c1)(C#[O])(C#[O])C#[O].O=N(=O)[O-]
• 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: 31.69 ± 0.03 Å
• b: 7.2 ± 0.006 Å
• c: 18.848 ± 0.017 Å
• α: 90°
• β: 105.62 ± 0.03°
• γ: 90°
• Cell volume: 4142 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.2391
• Residual factor for significantly intense reflections: 0.2185
• Weighted residual factors for significantly intense reflections: 0.4768
• Weighted residual factors for all reflections included in the refinement: 0.4849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No