Information card for entry 7204425

Structure parameters

• Common name: japoe08
• Chemical name: trans-1-(1-Benzocyclobutenyliden)benzocyclobutene
• Formula: C16 H12
• Calculated formula: C16 H12
• SMILES: c12ccccc1CC\2=C\1c2ccccc2C1
• Title of publication: Cyclic trans-stilbenes: synthesis, structural and spectroscopic characterization, photophysical and photochemical properties
• Authors of publication: Michael Oelgemöller; Bernhard Brem; Rudolf Frank; Siegfried Schneider; Dieter Lenoir; Norbert Hertkorn; Yumi Origane; Peter Lemmen; Johann Lex; Yoshihisa Inoue
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2002
• Journal issue: 10
• Pages of publication: 1760 - 1771
• a: 12.259 ± 0.001 Å
• b: 5.283 ± 0.001 Å
• c: 8.856 ± 0.001 Å
• α: 90°
• β: 101.07 ± 0.01°
• γ: 90°
• Cell volume: 562.88 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No