Information card for entry 7203416

Structure parameters

• Chemical name: distrychninium N-4-nitrobenzoyl-D-glutamate tetrahydrate
• Formula: C54 H64 N6 O15
• Calculated formula: C54 H64 N6 O15
• SMILES: O1[C@H]2CC(=O)N3c4ccccc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.O1[C@H]2CC(=O)N3c4ccccc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.O=C([O-])[C@H](NC(=O)c1ccc(N(=O)=O)cc1)CCC(=O)[O-].O.O.O.O
• Title of publication: Hydrophilic and hydrophobic pockets at surfaces of strychninium self-assemblies in pseudopolymorphous crystals of strychninium salts
• Authors of publication: Agata Białońska; Zbigniew Ciunik
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 640
• a: 7.776 ± 0.0008 Å
• b: 11.0545 ± 0.0011 Å
• c: 56.587 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4864.2 ± 0.9 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: 0.0796
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No