Information card for entry 2311090

Structure parameters

• Formula: C10 H8
• Calculated formula: C10 H8
• SMILES: c1cc2c(cccc2)cc1
• Title of publication: Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol
• Authors of publication: Hoser, Anna A.; Madsen, Anders Ø.
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 102 - 114
• a: 7.808 ± 0.006 Å
• b: 5.943 ± 0.002 Å
• c: 8.097 ± 0.005 Å
• α: 90°
• β: 114.4 ± 0.05°
• γ: 90°
• Cell volume: 342.2 ± 0.4 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.8397 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No