Information card for entry 7123838

Structure parameters

• Chemical name: compound 1
• Formula: C56 H38
• Calculated formula: C56 H38
• Title of publication: An Axially Chiral 1,1′-Biazulene and Its π-Extended Derivative: Synthesis, Structures and Properties
• Authors of publication: Chaolumen, Chaolumen; Ito, Hideto; Itami, Kenichiro
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 20.704 ± 0.002 Å
• b: 9.6416 ± 0.0008 Å
• c: 20.416 ± 0.002 Å
• α: 90°
• β: 111.978 ± 0.002°
• γ: 90°
• Cell volume: 3779.3 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No