Information card for entry 3500025

Structure parameters

• Formula: C10 H8
• Calculated formula: C10 H8
• SMILES: c1cc2cccc2ccc1
• Title of publication: A structure of Azulene
• Authors of publication: Tobias Stürzer; Saulius Gražulis
• Journal of publication: Personal communication to COD
• Year of publication: 2015
• a: 7.7082 ± 0.0004 Å
• b: 5.9107 ± 0.0003 Å
• c: 7.7227 ± 0.0004 Å
• α: 90°
• β: 100.378 ± 0.003°
• γ: 90°
• Cell volume: 346.1 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 1.3418 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No