Information card for entry 1501565

Structure parameters

• Formula: C16 H14
• Calculated formula: C16 H14
• SMILES: c1ccc2c3c1CCc1c3c(ccc1)CC2
• Title of publication: Ensuring Homology between 2D and 3D Molecular Crystals
• Authors of publication: Hung Dang; Thierry Maris; Ji-Hyun Yi; Federico Rosei; Antonio Nancy; James D. Wuest
• Journal of publication: Langmuir
• Year of publication: 2007
• Journal volume: 23
• Pages of publication: 11980 - 11985
• a: 8.0049 ± 0.0004 Å
• b: 8.5815 ± 0.0004 Å
• c: 32.3805 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2224.35 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No