Information card for entry 7157405

Structure parameters

• Formula: C46.5 H43 N3 O0.5
• Calculated formula: C46.5 H43 N3 O0.5
• SMILES: OC.N#CC(=C1c2ccccc2c2c(c(cc(c12)c1ccc(cc1)C(C)(C)C)C#Cc1ccc(N(C)C)cc1)c1ccc(cc1)C(C)(C)C)C#N
• Title of publication: Chemical transformations of push-pull fluorenones: push-pull dibenzodicyanofulvenes as well as fluorenone- and dibenzodicyanofulvene-tetracyanobutadiene conjugates.
• Authors of publication: Kato, Shin-Ichiro; Kijima, Tomokazu; Shiota, Yoshihito; Abe, Tsukasa; Kuwako, Satoshi; Miyauchi, Hidenori; Yoshikawa, Naoki; Yamamoto, Koji; Yoshizawa, Kazunari; Yoshihara, Toshitada; Tobita, Seiji; Nakamura, Yosuke
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 4198 - 4209
• a: 13.3124 ± 0.0011 Å
• b: 17.3674 ± 0.0016 Å
• c: 17.7864 ± 0.0016 Å
• α: 78.525 ± 0.008°
• β: 77.087 ± 0.008°
• γ: 70.127 ± 0.007°
• Cell volume: 3735.5 ± 0.6 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.107
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.2415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No