Information card for entry 2108280

Structure parameters

• Chemical name: azulene
• Formula: C10 H8
• Calculated formula: C10 H8
• Title of publication: Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder
• Authors of publication: Dittrich, B.; Fabbiani, F. P. A.; Henn, J.; Schmidt, M. U.; Macchi, P.; Meindl, K.; Spackman, M. A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• a: 7.7154 ± 0.0002 Å
• b: 5.9019 ± 0.0001 Å
• c: 7.6969 ± 0.0002 Å
• α: 90°
• β: 100.411 ± 0.002°
• γ: 90°
• Cell volume: 344.712 ± 0.014 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0275
• Goodness-of-fit parameter for all reflections included in the refinement: 3.0429
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes