Information card for entry 7157394

Structure parameters

• Formula: C51.5 H45.5 Cl1.5 N O
• Calculated formula: C51.5 H45.5 Cl1.5 N O
• SMILES: O=C1c2ccccc2c2c(c(cc(c12)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)(C)C.C(Cl)(Cl)Cl
• 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: 15.5095 ± 0.0019 Å
• b: 16.419 ± 0.002 Å
• c: 17.6112 ± 0.0015 Å
• α: 79.615 ± 0.013°
• β: 68.069 ± 0.007°
• γ: 84.517 ± 0.012°
• Cell volume: 4090.1 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0525
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No