Information card for entry 4069251

Structure parameters

• Common name: trans-(o-DMTTF)2(PSPh)2
• Formula: C28 H22 O2 P2 S10
• Calculated formula: C28 H22 O P2 S10
• SMILES: [P@@]1(=S)(c2ccccc2)C2=C([P@](=S)(c3ccccc3)C3=C1SC(=C1SC(=C(S1)C)C)S3)SC(S2)=C1SC(=C(S1)C)C.O
• Title of publication: Rigid Bis(tetrathiafulvalenes) Doubly Bridged by Phosphino Groups and Derivatives: Synthesis and Intramolecular Mixed Valence State
• Authors of publication: Danila, Ion; Biaso, Frédéric; Sidorenkova, Helena; Geoffroy, Michel; Fourmigué, Marc; Levillain, E.; Avarvari, Narcis
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3691
• a: 46.8281 ± 0.0009 Å
• b: 10.7262 ± 0.0011 Å
• c: 15.665 ± 0.003 Å
• α: 90°
• β: 107.501 ± 0.008°
• γ: 90°
• Cell volume: 7504.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.147
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No