Information card for entry 2108805

Structure parameters

• Chemical name: 1-Phenylethanaminium 4-(2,4,6-triisopropylbenzoyl)benzoate
• Formula: C31 H39 N O3
• Calculated formula: C31 H39 N O3
• SMILES: O=C(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccc(cc1)C(=O)[O-].[NH3+][C@@H](C)c1ccccc1
• Title of publication: Structural reasons for the formation of multicomponent products and the influence of high pressure
• Authors of publication: Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• a: 6.2484 ± 0.0003 Å
• b: 13.7976 ± 0.0005 Å
• c: 32.4874 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2800.8 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.1232
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes