Information card for entry 7157402

Structure parameters

• Formula: C52 H41 N7
• Calculated formula: C52 H41 N7
• SMILES: N#CC(=C1c2ccccc2c2c(c(cc(c12)c1ccc(cc1)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: 17.349 ± 0.003 Å
• b: 13.933 ± 0.003 Å
• c: 19.572 ± 0.003 Å
• α: 90°
• β: 100.366 ± 0.004°
• γ: 90°
• Cell volume: 4653.8 ± 1.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No