Information card for entry 4308035

Structure parameters

• Formula: C56 H48 B F24 Mn N6 O3
• Calculated formula: C56 H48 B F24 Mn N6 O3
• SMILES: [Mn]([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: 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: 10.814 ± 0.007 Å
• b: 15.8 ± 0.007 Å
• c: 19.85 ± 0.009 Å
• α: 74.826 ± 0.014°
• β: 76.374 ± 0.015°
• γ: 83.188 ± 0.014°
• Cell volume: 3175 ± 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: 0.1011
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No