Information card for entry 1568622

Structure parameters

• Formula: C68 H86 B2 N6
• Calculated formula: C68 H86 B2 N6
• SMILES: B1(N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)N1C=CC(C=C1)=C1C=CN(B2N(c3c(cccc3C(C)C)C(C)C)C=CN2c2c(cccc2C(C)C)C(C)C)C=C1.c1ccccc1
• 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: 9.3498 ± 0.0008 Å
• b: 11.4321 ± 0.001 Å
• c: 15.5813 ± 0.0014 Å
• α: 69.242 ± 0.002°
• β: 84.549 ± 0.002°
• γ: 77.162 ± 0.002°
• Cell volume: 1518.2 ± 0.2 ų
• Cell temperature: 131 ± 2 K
• Ambient diffraction temperature: 131 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No