Information card for entry 7157401

Structure parameters

• Formula: C51 H44 Cl3 N5 O
• Calculated formula: C51 H44 Cl3 N5 O
• SMILES: ClC(Cl)Cl.O=C1c2ccccc2c2c(c(C(=C(C#N)C#N)C(=C(C#N)C#N)c3ccc(N(C)C)cc3)c(c(c12)c1ccc(cc1)C(C)(C)C)C)c1ccc(cc1)C(C)(C)C
• 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: 11.977 ± 0.002 Å
• b: 12.739 ± 0.002 Å
• c: 17.798 ± 0.003 Å
• α: 98.842 ± 0.004°
• β: 98.679 ± 0.004°
• γ: 107.964 ± 0.004°
• Cell volume: 2495 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.3268
• Weighted residual factors for all reflections included in the refinement: 0.334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No