Information card for entry 1553747

Structure parameters

• Chemical name: 1,4,1',4?-tetramethyl-9,9?-bifluorenylidene
• Formula: C30 H24
• Calculated formula: C30 H24
• SMILES: c1ccc2c3c(C)ccc(c3/C(c2c1)=C1\c2ccccc2c2c(C)ccc(C)c12)C
• Title of publication: The effect of a highly twisted CC double bond on the electronic structures of 9,9′-bifluorenylidene derivatives in the ground and excited states
• Authors of publication: Takai, Atsuro; Freas, Dylan J.; Suzuki, Toshikane; Sugimoto, Manabu; Labuta, Jan; Haruki, Rie; Kumai, Reiji; Adachi, Shin-ichi; Sakai, Hayato; Hasobe, Taku; Matsushita, Yoshitaka; Takeuchi, Masayuki
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 650
• a: 21.7066 ± 0.0008 Å
• b: 21.7067 ± 0.0008 Å
• c: 20.1949 ± 0.0013 Å
• α: 90°
• β: 122.509 ± 0.003°
• γ: 90°
• Cell volume: 8024.4 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 2
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1838
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No