Information card for entry 7122150

Structure parameters

• Formula: C14 H14 O2
• Calculated formula: C14 H14 O2
• Title of publication: Switching from positive to negative axial thermal expansion in two organic crystalline compounds with similar packing.
• Authors of publication: Negi, Lalita; Shrivastava, Ashutosh; Das, Dinabandhu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 76
• Pages of publication: 10675 - 10678
• a: 5.7073 ± 0.0006 Å
• b: 7.5909 ± 0.0007 Å
• c: 28.133 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1218.8 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• 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: 0.1434
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No