Information card for entry 7202379

Structure parameters

• Chemical name: E,E,E-1,6-diphenyl-1,3,5-hexatriene
• Formula: C18 H16
• Calculated formula: C18 H16
• SMILES: c1(ccccc1)/C=C/C=C/C=C/c1ccccc1
• Title of publication: Conformational change of all-trans-1,6-diphenyl-1,3,5-hexatriene in two crystalline forms
• Authors of publication: Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1777
• a: 14.4012 ± 0.0013 Å
• b: 7.2212 ± 0.0006 Å
• c: 6.2416 ± 0.0006 Å
• α: 90°
• β: 96.338 ± 0.002°
• γ: 90°
• Cell volume: 645.12 ± 0.1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0504
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No