Information card for entry 7248039

Structure parameters

• Formula: C24 H34 O
• Calculated formula: C24 H34 O
• SMILES: O(C12CC3CC(C1)CC(C2)C3)C12[C@@H]3[C@H]4C5[C@@H]([C@H]1CC(C5)C3)CC(C2)C4.O(C12CC3CC(C1)CC(C2)C3)C12[C@H]3[C@@H]4C5[C@H]([C@@H]1CC(C5)C3)CC(C2)C4
• Title of publication: Direct <i>in situ</i> measurement of polymorphic transition temperatures under thermo-mechanochemical conditions.
• Authors of publication: Alić, Jasna; Lončarić, Ivor; Etter, Martin; Rubčić, Mirta; Štefanić, Zoran; Šekutor, Marina; Užarević, Krunoslav; Stolar, Tomislav
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 4840 - 4844
• a: 7.7886 ± 0.0005 Å
• b: 10.8558 ± 0.0005 Å
• c: 11.3845 ± 0.0004 Å
• α: 76.757 ± 0.004°
• β: 84.981 ± 0.004°
• γ: 78.05 ± 0.005°
• Cell volume: 915.86 ± 0.08 ų
• Cell temperature: 296.69 ± 0.13 K
• Ambient diffraction temperature: 296.69 ± 0.13 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2734
• Weighted residual factors for all reflections included in the refinement: 0.3245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.428
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No