Information card for entry 4000043

Structure parameters

• Chemical name: 4-(9-bicyclo[3.3.1]nonanylidene)cyclopenta[2,1-b:3,4-b']dithiophene
• Formula: C18 H18 S2
• Calculated formula: C18 H18 S2
• SMILES: C1CC2CCCC(C1)C2=C1c2ccsc2c2c1ccs2
• Title of publication: Steric Control of Conductivity in Highly Conjugated Polythiophenes
• Authors of publication: Benincori, T.; Consonni, V.; Gramatica, P.; Pilati, T.; Rizzo, S.; Sannicolo,́ F.; Todeschini, R'; Zotti, G.
• Journal of publication: Chemistry of Materials
• Year of publication: 2001
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1665 - 1673
• a: 10.6898 ± 0.0009 Å
• b: 10.6898 ± 0.0009 Å
• c: 12.909 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1475.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.0853
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No