Information card for entry 4117917

Structure parameters

• Formula: C32 H27 N2 O6 S12
• Calculated formula: C32 H27 N2 O6 S12
• SMILES: S1C(SC2=C1SCCS2)=C1SC=C(S1)C(=O)N.S1C(SC2=C1SCCS2)=C1SC=C(S1)C(=O)N.[O-]C(=O)C#CC12CCC(CC1)(CC2)C#CC(=O)O
• Title of publication: Design and Evaluation of a Crystalline Hybrid of Molecular Conductors and Molecular Rotors
• Authors of publication: Cyprien Lemouchi; Cécile Mézière; Leokadiya Zorina; Sergey Simonov; Antonio Rodríguez-Fortea; Enric Canadell; Pawel Wzietek; Pascale Auban-Senzier; Claude Pasquier; Thierry Giamarchi; Miguel A. Garcia-Garibay; Patrick Batail
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7880 - 7891
• a: 14.69 ± 0.004 Å
• b: 6.6624 ± 0.0012 Å
• c: 18.941 ± 0.011 Å
• α: 90°
• β: 96.85 ± 0.03°
• γ: 90°
• Cell volume: 1840.5 ± 1.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 a 1
• Hall space group symbol: P -2ya
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No