Information card for entry 7102388

Structure parameters

• Common name: Tetrakis(Bis(ethylenedithio)tetrathiafulvalenium) ammonium tris(oxalato) gallium N-methylformanilide solvate
• Chemical name: Tetrakis(Bis(ethylenedithio)tetrathiafulvalenium) ammonium tris(oxalato) gallium N-methylformanilide solvate
• Formula: C54 H45 Ga N2 O13 S32
• Calculated formula: C54 H45 Ga N2 O13 S32
• SMILES: [Ga]123(OC(=O)C(O1)=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.O=CN(c1ccccc1)C.[NH4+]
• Title of publication: Superstructures of donor packing arrangements in a series of molecular charge transfer salts.
• Authors of publication: Akutsu, Hiroki; Akutsu-Sato, Akane; Turner, Scott S; Day, Peter; Canadell, Enric; Firth, Steven; Clark, Robin J H; Yamada, Jun-ichi; Nakatsuji, Shin'ichi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 1
• Pages of publication: 18 - 19
• a: 9.596 ± 0.006 Å
• b: 11.179 ± 0.005 Å
• c: 37.834 ± 0.007 Å
• α: 82.17 ± 0.02°
• β: 84.53 ± 0.02°
• γ: 65.4 ± 0.013°
• Cell volume: 3652.3 ± 2.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1183
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0553
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No