Information card for entry 7216157

Structure parameters

• Formula: C17 H18 O
• Calculated formula: C17 H18 O
• SMILES: O=C(c1ccccc1)c1ccccc1C(C)(C)C
• Title of publication: Structural transformations in crystals induced by radiation and pressure. Part 1. How pressure influences the intramolecular photochemical reactions in crystals
• Authors of publication: Bąkowicz, Julia; Turowska-Tyrk, Ilona
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 13.2329 ± 0.0014 Å
• b: 12.3822 ± 0.0013 Å
• c: 15.3841 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2520.7 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Cell measurement pressure: 1270000 kPa
• Ambient diffracton pressure: 1270000 kPa
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No