Information card for entry 4326131

Structure parameters

• Formula: C16 H18 Cl N6 O3 Re
• Calculated formula: C16 H18 Cl N6 O3 Re
• SMILES: [Re]([n]1cn(cc1)C)([n]1cn(cc1)C)([n]1cccc(N)c1)(C#[O])(C#[O])C#[O].[Cl-]
• 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: 10.645 ± 0.003 Å
• b: 32.016 ± 0.008 Å
• c: 13.969 ± 0.003 Å
• α: 90°
• β: 106.057 ± 0.004°
• γ: 90°
• Cell volume: 4575 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.259
• Weighted residual factors for all reflections included in the refinement: 0.2866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No