Information card for entry 4036731

Structure parameters

• Formula: C55 H49 Cl2 I
• Calculated formula: C55 H49 Cl2 I
• Title of publication: Diindenopyrenes: Extended 1,6- and 1,8-Pyrenoquinodimethanes with Singlet Diradical Characters.
• Authors of publication: Hibi, Daijiro; Kitabayashi, Kenichi; Fujita, Kazuya; Takeda, Takashi; Tobe, Yoshito
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3735 - 3743
• a: 16.0224 ± 0.0012 Å
• b: 16.2752 ± 0.0014 Å
• c: 18.4727 ± 0.0016 Å
• α: 78.849 ± 0.003°
• β: 77.882 ± 0.002°
• γ: 64.901 ± 0.002°
• Cell volume: 4235.3 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1601
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No