Information card for entry 2108829

Structure parameters

• Formula: C31 H39 N O3
• Calculated formula: C31.013 H38.683 N O3.001
• 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: 5.956 ± 0.0005 Å
• b: 13.3207 ± 0.0011 Å
• c: 31.89 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2530 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Cell measurement pressure: 1500000 kPa
• Ambient diffracton pressure: 1500000 kPa
• 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: 0.1224
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2202
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes