Information card for entry 4069252

Structure parameters

• Common name: trans-(o-DMTTF)2{[Mo(CO)5]PPh}2, 1.5C7H8
• Formula: C48.5 H34 Mo2 O10 P2 S8
• Calculated formula: C47 H22 Mo2 O10 P2 S8
• 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: 12.408 ± 0.002 Å
• b: 13.205 ± 0.001 Å
• c: 19.364 ± 0.001 Å
• α: 96.91 ± 0.01°
• β: 104.46 ± 0.01°
• γ: 111.17 ± 0.01°
• Cell volume: 2786 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No