Information card for entry 4512402

Structure parameters

• Common name: brucine 3.86-hydrate
• Chemical name: brucine 3.86-hydrate
• Formula: C23 H33.67 N2 O7.86
• Calculated formula: C23 H32.717 N2 O7.855
• Title of publication: Discrete Cuboidal 15- and 16-Membered Water Clusters in Brucine 3.86-Hydrate, Water Release and Its Consequences
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew; Ilczyszyn, Maria M.; Siczek, Miłosz
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6537
• a: 25.07 ± 0.005 Å
• b: 12.353 ± 0.002 Å
• c: 17.111 ± 0.003 Å
• α: 90°
• β: 122.56 ± 0.03°
• γ: 90°
• Cell volume: 4466 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No