Information card for entry 4032146

Structure parameters

• Formula: C51 H43
• Calculated formula: C51 H43
• Title of publication: Fluoreno[2,3-b]fluorene vs Indeno[2,1-b]fluorene: Unusual Relationship between the Number of π Electrons and Excitation Energy in m-Quinodimethane-Type Singlet Diradicaloids.
• Authors of publication: Miyoshi, Hirokazu; Miki, Masahito; Hirano, Shintaro; Shimizu, Akihiro; Kishi, Ryohei; Fukuda, Kotaro; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Hisaki, Ichiro; Nakano, Masayoshi; Tobe, Yoshito
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1380 - 1388
• a: 19.8806 ± 0.0004 Å
• b: 7.9531 ± 0.0001 Å
• c: 24.0117 ± 0.0005 Å
• α: 90°
• β: 101.629 ± 0.0007°
• γ: 90°
• Cell volume: 3718.61 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No