Information card for entry 4069254

Structure parameters

• Common name: trans-(o-DMTTF)2{[W(CO)5]PPh}2, C7H8
• Formula: C52 H38 O10 P2 S8 W2
• Calculated formula: C52 H38 O10 P2 S8 W2
• SMILES: [O]#C[W](C#[O])(C#[O])([P]1(C2=C([P](C3=C1SC(=C1SC(=C(C)S1)C)S3)(c1ccccc1)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])SC(=C1SC(=C(C)S1)C)S2)c1ccccc1)(C#[O])C#[O].Cc1ccccc1.Cc1ccccc1
• 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: 14.098 ± 0.003 Å
• b: 12.607 ± 0.003 Å
• c: 15.831 ± 0.003 Å
• α: 90°
• β: 100.44 ± 0.03°
• γ: 90°
• Cell volume: 2767.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No