Information card for entry 7101156

Structure parameters

• Formula: C50 H36 B F24 N6 O3 Re
• Calculated formula: C50 H36 B F24 N6 O3 Re
• SMILES: [Re]([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)(C#[O])(C#[O])C#[O].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Cationic fac-tris(pyrazole) complexes as anion receptors.
• Authors of publication: Sonia Nieto; Julio Perez; Victor Riera; Daniel Miguel; Celedonio Alvarez
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 4
• a: 14.756 ± 0.007 Å
• b: 26.143 ± 0.012 Å
• c: 15.501 ± 0.007 Å
• α: 90°
• β: 105.642 ± 0.009°
• γ: 90°
• Cell volume: 5758 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No