Information card for entry 7157400

Structure parameters

• Formula: C48 H49 N3
• Calculated formula: C48 H49 N3
• SMILES: N#CC(=C1c2c(cc(c(c2c2ccccc12)c1ccc(cc1)C(C)(C)C)c1ccc(N(C(C)C)C(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: 11.1504 ± 0.0015 Å
• b: 11.582 ± 0.0011 Å
• c: 14.992 ± 0.002 Å
• α: 85.88 ± 0.006°
• β: 86.682 ± 0.006°
• γ: 79.303 ± 0.007°
• Cell volume: 1895.6 ± 0.4 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No