Information card for entry 7210337

Structure parameters

• Chemical name: brucinium N-(3,5-dinitrobenzoyl)-L-asparaginate methanol 1.2-solvate 1.5-hydrate
• Formula: C35.19 H43.75 N6 O14.69
• Calculated formula: C35.189 H43.756 N6 O14.689
• 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: 38.752 ± 0.005 Å
• b: 12.287 ± 0.003 Å
• c: 7.909 ± 0.002 Å
• α: 90°
• β: 100.63 ± 0.03°
• γ: 90°
• Cell volume: 3701.2 ± 1.4 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: 0.1778
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No