Information card for entry 1502987

Structure parameters

• Formula: C52 H40 Mo2 N4 O8 S8
• Calculated formula: C52 H40 Mo2 N4 O8 S8
• SMILES: [Mo]1([n]2ccc(cc2)C(=C2SC(=C(S2)C)C)C(c2cc[n]([Mo]([n]3ccc(cc3)C(=C3SC(=C(S3)C)C)C(c3cc[n]1cc3)=C1SC(=C(S1)C)C)(C#[O])(C#[O])(C#[O])C#[O])cc2)=C1SC(=C(S1)C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Pyridyldithiafulvenes as precursors of coordination-driven self-assembled redox active macrocycle.
• Authors of publication: Gontier, Elodie; Bellec, Nathalie; Brignou, Pierre; Gohier, Arnaud; Guerro, Michel; Roisnel, Thierry; Lorcy, Dominique
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2386 - 2389
• a: 18.067 ± 0.004 Å
• b: 19.602 ± 0.004 Å
• c: 24.107 ± 0.004 Å
• α: 90°
• β: 105.061 ± 0.005°
• γ: 90°
• Cell volume: 8244 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No