Information card for entry 7022627

Structure parameters

• Common name: ET3(H2NSO3)2.2H2O
• Chemical name: Tris(bis(ethylenedithio)tetrathiafulvalene) bis(sulfamate) dihydrate
• Formula: C30 H32 N2 O8 S26
• Calculated formula: C30 H32 N2 O8 S26
• SMILES: C1SC2=C(SC1)SC(S2)=C1SC2=C(S1)SCCS2.NS(=O)(=O)[O-].O.S1CCSC2=C1SC(S2)=C1SC2=C(SCCS2)S1.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.NS(=O)(=O)[O-].O
• Title of publication: Hydrogen bonded anion ribbons, networks and clusters and sulfur-anion interactions in novel radical cation salts of BEDT-TTF with sulfamate, pentaborate and bromide.
• Authors of publication: Brooks, Andrew C.; Martin, Lee; Day, Peter; Lopes, Elsa B.; Almeida, Manuel; Kikuchi, Koichi; Fujita, Wataru; Sasamori, Kota; Aktusu, Hiroki; Wallis, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 6645 - 6654
• a: 6.5744 ± 0.0001 Å
• b: 11.5052 ± 0.0003 Å
• c: 16.3531 ± 0.0004 Å
• α: 90.038 ± 0.001°
• β: 93.669 ± 0.001°
• γ: 96.953 ± 0.001°
• Cell volume: 1225.29 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No