Information card for entry 2212230

Structure parameters

• Chemical name: 1-(4-fluorobenzyl)pyridinium 7,7,8,8-tetracyanoquinodimethanide 7,7,8,8-tetracyanoquinodimethane
• Formula: C37 H21 F N9
• Calculated formula: C37 H21 F N9
• SMILES: Fc1ccc(cc1)C[n+]1ccc(cc1)C.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#C[C-](C#N)c1ccc(cc1)[C](C#N)C#N
• Title of publication: An ion-pair complex composed of one 1-(4-fluorobenzyl)pyridinium cation, one 7,7,8,8-tetracyanoquinodimethanide anion and a neutral 7,7,8,8-tetracyanoquinodimethane molecule
• Authors of publication: Liu, Guang-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o704 - o706
• a: 9.5476 ± 0.0013 Å
• b: 10.8917 ± 0.0014 Å
• c: 15.346 ± 0.002 Å
• α: 101.203 ± 0.002°
• β: 94.189 ± 0.002°
• γ: 100.215 ± 0.002°
• Cell volume: 1531 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1006
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes