Information card for entry 7101157

Structure parameters

• Formula: C56 H48 B F24 N6 O3 Re
• Calculated formula: C56 H48 B F24 N6 O3 Re
• SMILES: [Re]([n]1[nH]c(cc1)C(C)(C)C)([n]1[nH]c(cc1)C(C)(C)C)([n]1[nH]c(cc1)C(C)(C)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: 10.819 ± 0.006 Å
• b: 15.76 ± 0.008 Å
• c: 19.839 ± 0.01 Å
• α: 74.846 ± 0.011°
• β: 76.806 ± 0.009°
• γ: 82.664 ± 0.01°
• Cell volume: 3170 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No