Information card for entry 4509401

Structure parameters

• Formula: C36 H60 N6 O12
• Calculated formula: C36 H60 N6 O12
• SMILES: C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.C(CO)[NH+](CCO)CCO.O1CCOCC1.C1OCCOC1.C(CO)[NH+](CCO)CCO.O1CCOCC1
• Title of publication: A New Class of TCNQ Derivatives Easily Generated from TCNQH2Containing Discrete TCNQ2−Anions and Noncoordinating Cations
• Authors of publication: Hudson, Timothy A.; Robson, Richard
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1658
• a: 8.1281 ± 0.0004 Å
• b: 11.0535 ± 0.0004 Å
• c: 11.6925 ± 0.0005 Å
• α: 106.888 ± 0.004°
• β: 92.373 ± 0.004°
• γ: 95.951 ± 0.004°
• Cell volume: 996.95 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0675
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No