Information card for entry 7028189

Structure parameters

• Common name: [(η^5^-C~5~H~5~)~2~W(dddt)][tcnq]
• Chemical name: Bis (η^5^-cyclopentadienyl)(5,6-dihydro-1,4-dithiine-2,3-dithiolato) tungsten (V) tetracyanoquinodimethane salt
• Formula: C26 H18 N4 S4 W
• Calculated formula: C26 H18 N4 S4 W
• SMILES: [W]123456789(SC%10SCCSC=%10S1)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91.C1C(=C(C#N)C#N)C=CC(=C(C#N)C#N)C=1
• Title of publication: Syntheses and electrochemical characterization of heteroleptic cyclopentadienyl‒dithiolene d2 tungsten complexes. Structures and magnetic properties of charge-transfer salts †
• Authors of publication: Jourdain, Isabelle V.; Fourmigué, Marc; Guyon, Fabrice; Amaudrut, Jacques
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 3
• Pages of publication: 483
• a: 9.509 ± 0.0014 Å
• b: 10.54 ± 0.0014 Å
• c: 12.385 ± 0.002 Å
• α: 84.31 ± 0.014°
• β: 81.45 ± 0.015°
• γ: 89.32 ± 0.015°
• Cell volume: 1221.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for all reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0503
• Goodness-of-fit parameter for all reflections: 0.97
• Goodness-of-fit parameter for significantly intense reflections: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No