Information card for entry 4308038

Structure parameters

• Formula: C72 H84 B F24 Mn N7 O7 Re
• Calculated formula: C72 H84 B F24 Mn N7 O7 Re
• SMILES: O=[Re](=O)(=O)[O-].[Mn](C#[O])(C#[O])(C#[O])([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.[N+](CCCC)(CCCC)(CCCC)CCCC.[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: Pyrazole Complexes as Anion Receptors: Effects of Changing the Metal, the Pyrazole Substitution Pattern, and the Number of Pyrazole Ligands
• Authors of publication: Sonia Nieto; Julio Pérez; Lucía Riera; Víctor Riera; Daniel Miguel; James A. Golen; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3407 - 3418
• a: 18.566 ± 0.003 Å
• b: 28.554 ± 0.005 Å
• c: 18.475 ± 0.003 Å
• α: 90°
• β: 119.043 ± 0.003°
• γ: 90°
• Cell volume: 8563 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.1649
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No