Information card for entry 4512447

Structure parameters

• Chemical name: brucinium N-(3,5-dinitrobenzoyl)-D-serinate methanol 0.5-solvate 2.125-hydrate
• Formula: C33.5 H41.25 N5 O14.62
• Calculated formula: C33.5 H41 N5.0005 O14.626
• 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: 12.488 ± 0.003 Å
• b: 9.092 ± 0.002 Å
• c: 31.175 ± 0.004 Å
• α: 90°
• β: 97.39 ± 0.03°
• γ: 90°
• Cell volume: 3510.2 ± 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: 0.2166
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.1084
• 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