Information card for entry 1518007

Structure parameters

• Common name: dianion
• Formula: C50 H44 Co2 N6
• Calculated formula: C50 H44 Co2 N6
• SMILES: c1(c2C(C(=C(c2c(c2C(C(=C(c12)C#N)CCCC)=C(C#N)C#N)C)C#N)CCCC)=C(C#N)C#N)C.[cH]12[cH]3[cH]4[cH]5[cH]1[Co]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.[cH]12[cH]3[cH]4[cH]5[cH]1[Co]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: Synthesis and Electronic Structure of Dicyanofulvene-Fused Electron Accepting Molecule Based on a 1,5-Dihydro-s-Indacene Framework.
• Authors of publication: Endo, Yasutaka; Hasegawa, Masashi; Matsui, Tamami; Yagi, Hajime; Hino, Shojun; Mazaki, Yasuhiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5608 - 5611
• a: 15.117 ± 0.003 Å
• b: 25.634 ± 0.004 Å
• c: 10.4832 ± 0.0018 Å
• α: 90°
• β: 93.16 ± 0.002°
• γ: 90°
• Cell volume: 4056.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No