Information card for entry 4512448

Structure parameters

• Chemical name: brucinium N-(3,5-dinitrobenzoyl)-L-serinate brucine 11.5-hydrate
• Formula: C56 H88.5 N7 O27.5
• Calculated formula: C56 H84.002 N7 O27.501
• Title of publication: Dielectrically Controlled Priority of Interactions in Molecular Recognition
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 358
• a: 20.962 ± 0.003 Å
• b: 7.304 ± 0.002 Å
• c: 21.824 ± 0.003 Å
• α: 90°
• β: 114.79 ± 0.03°
• γ: 90°
• Cell volume: 3033.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2028
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No