Information card for entry 7210338

Structure parameters

• Chemical name: brucinium N-(3,5-dinitrobenzoyl)-L-asparaginate methanol 5-solvate
• Formula: C36.5 H46 N6 O14.5
• Calculated formula: C36.5 H45.998 N6 O14.4995
• 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: 7.924 ± 0.002 Å
• b: 12.14 ± 0.003 Å
• c: 20.495 ± 0.003 Å
• α: 73.21 ± 0.02°
• β: 79.37 ± 0.02°
• γ: 80.53 ± 0.03°
• Cell volume: 1842.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1573
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No