Information card for entry 7213455

Structure parameters

• Chemical name: Octamethylbiphenylene/7,7,8,8-Tetracyanoquinodimethane molecular complex 1:1
• Formula: C32 H28 N4
• Calculated formula: C32 H28 N4
• SMILES: c12c(c(c(c(c1c1c(c(c(c(c21)C)C)C)C)C)C)C)C.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N
• Title of publication: Direct relationship between intermolecular charge-transfer and charge-resonance complexes via structural changes in the arene donor with various π-acceptors
• Authors of publication: Maguères, Pierre Le; Lindeman, Sergey V.; Kochi, Jay K.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 1180
• a: 15.1081 ± 0.0008 Å
• b: 9.6152 ± 0.0006 Å
• c: 17.0229 ± 0.0008 Å
• α: 90°
• β: 95.98 ± 0.002°
• γ: 90°
• Cell volume: 2459.4 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections: 0.1329
• Weighted residual factors for significantly intense reflections: 0.1109
• Goodness-of-fit parameter for all reflections: 0.932
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No