Information card for entry 7203926

Structure parameters

• Formula: C114 H88 N40 Se6
• Calculated formula: C114 H88 N40 Se6
• Title of publication: Reaction of N,N'-dimethylimidazolidine-2-selone (4) with TCNQ. Characterisation and X-ray crystal structure of the mixed-valence compound 4·(TCNQ)1.167
• Authors of publication: Devillanova, Francesco A.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Verani, Gaetano; Cornia, Andrea; Fabretti, Antonio C.; Girlando, Alberto
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1281
• a: 8.148 ± 0.001 Å
• b: 15.388 ± 0.002 Å
• c: 22.658 ± 0.003 Å
• α: 96.086 ± 0.009°
• β: 96.34 ± 0.01°
• γ: 95.26 ± 0.011°
• Cell volume: 2792.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0849
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No