Information card for entry 1568624

Structure parameters

• Formula: C66 H88 B2 N6
• Calculated formula: C66 H88 B2 N6
• SMILES: B1(N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)N1C=C(C(C(=C1)C)=C1C(=CN(B2N(c3c(cccc3C(C)C)C(C)C)C=CN2c2c(cccc2C(C)C)C(C)C)C=C1C)C)C
• Title of publication: Multiple stable redox states and tunable ground states <i>via</i> the marriage of viologens and Chichibabin's hydrocarbon.
• Authors of publication: Dai, Yuyang; Xie, Zhuofeng; Bao, Manling; Liu, Chunmeng; Su, Yuanting
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3548 - 3553
• a: 32.041 ± 0.003 Å
• b: 12.9784 ± 0.0011 Å
• c: 16.7286 ± 0.0014 Å
• α: 90°
• β: 117.642 ± 0.002°
• γ: 90°
• Cell volume: 6162.5 ± 0.9 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No