Information card for entry 2012459

Structure parameters

• Common name: TCPI-TTF
• Chemical name: 2-[3-(1-cyano-2-nitriloethylidene)-2-prop-2-enyl-2,3-dihydro- 1H-isoindol-1-yliden]propanedinitrile tetrathiafulvalene (1:1)
• Formula: C23 H13 N5 S4
• Calculated formula: C23 H13 N5 S4
• SMILES: S1C(SC=C1)=C1SC=CS1.N1(CC=C)C(c2ccccc2C1=C(C#N)C#N)=C(C#N)C#N
• Title of publication: 2,2'-[2,3-Dihydro-2-(prop-2-enyl)-1<i>H</i>-isoindole-1,3-diylidene]bis(propanedinitrile)‒tetrathiafulvalene (1/1), TCPI‒TTF
• Authors of publication: Crean, Colm; Gallagher, John F.; Pratt, Albert C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o36 - o38
• a: 7.3982 ± 0.0011 Å
• b: 31.854 ± 0.005 Å
• c: 9.516 ± 0.002 Å
• α: 90°
• β: 94.608 ± 0.017°
• γ: 90°
• Cell volume: 2235.3 ± 0.7 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.06
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes