Information card for entry 7217103

Structure parameters

• Chemical name: 4-ethoxycarbonyl-4',5,5'-trimethyltetrathiafulvalene 7,7,8,8-tetracyanoquinodimethane, 2:1 complex
• Formula: C36 H32 N4 O4 S8
• Calculated formula: C36 H32 N4 O4 S8
• SMILES: C1(SC(=C(S1)C(=O)OCC)C)=C1SC(=C(C)S1)C.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.C1(SC(=C(C(=O)OCC)S1)C)=C1SC(=C(C)S1)C
• Title of publication: 4-Ethoxycarbonyl-4′,5,5′-trimethyltetrathiafulvalene and its radical cation: Langmuir–Blodgett film studies, EPR spectra and the X-ray crystal structure of (Me3TTF-CO2Et)2·TCNQ complex
• Authors of publication: Bryce, Martin R.; Moore, Adrian J.; Batsanov, Andrei S.; Howard, Judith A. K.; Petty, Michael C.; Williams, Geoffrey; Rotello, Vincent; Cuello, Alejandro
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 1999
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 2973
• a: 7.686 ± 0.003 Å
• b: 11.454 ± 0.004 Å
• c: 11.617 ± 0.005 Å
• α: 76.59 ± 0.02°
• β: 80.25 ± 0.02°
• γ: 84.48 ± 0.03°
• Cell volume: 978.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.0952
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No