Information card for entry 7157403

Structure parameters

• Formula: C53 H43 N7
• Calculated formula: C53 H43 N7
• SMILES: N#CC(=C1c2ccccc2c2c(c(c(c(c12)c1ccc(cc1)C(C)(C)C)C)C(=C(C#N)C#N)C(=C(C#N)C#N)c1ccc(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: 12.037 ± 0.005 Å
• b: 13.922 ± 0.005 Å
• c: 16.102 ± 0.005 Å
• α: 91.4728 ± 0.0007°
• β: 111.807 ± 0.008°
• γ: 109.604 ± 0.014°
• Cell volume: 2324.9 ± 1.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0507
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No