Information card for entry 4326128

Structure parameters

• Formula: C16 H18 Br N6 O3 Re
• Calculated formula: C16 H18 Br N6 O3 Re
• SMILES: [Re]([n]1cc(N)ccc1)([n]1cn(cc1)C)([n]1cn(cc1)C)(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: 10.977 ± 0.0018 Å
• b: 14 ± 0.002 Å
• c: 16.027 ± 0.003 Å
• α: 83.475 ± 0.003°
• β: 88.023 ± 0.003°
• γ: 74.495 ± 0.003°
• Cell volume: 2358 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No