Information card for entry 7205347

Structure parameters

• Common name: brucinium N-(4-nitrobenzoyl)-D-asparaginate heptahydrate
• Chemical name: brucinium N-(4-nitrobenzoyl)-D-asparaginate heptahydrate
• Formula: C34 H51 N5 O17
• Calculated formula: C34 H51 N5 O17
• SMILES: O=C([O-])[C@H](NC(=O)c1ccc(N(=O)=O)cc1)CC(=O)N.O.O.O.O.O.O.O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.O
• Title of publication: When a host becomes a guest—competition between decreasing hydrophobic spaces and supramolecular synthon propagation
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 967
• a: 7.119 ± 0.002 Å
• b: 12.53 ± 0.003 Å
• c: 41.52 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3703.6 ± 1.4 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: 0.1033
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No