Information card for entry 7210334

Structure parameters

• Chemical name: strychninium N-(3,5-dinitrobenzoyl)-D-asparaginate 1.75-hydrate
• Formula: C32 H35.5 N6 O11.75
• Calculated formula: C32 H35.502 N6 O11.751
• Title of publication: Spontaneous racemic resolution ‒ towards control of molecular recognition nature
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 6448
• a: 8.006 ± 0.002 Å
• b: 11.184 ± 0.003 Å
• c: 34.465 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3086 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No