Information card for entry 4508586

Structure parameters

• Common name: (ET)4 ABS 4H2O
• Formula: C54 H48 O10 S34
• Calculated formula: C54 H40 O10 S34
• SMILES: C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.O=S(=O)([O-])c1ccc2c(c1)cc1ccc(cc1c2)S(=O)(=O)[O-].O.O.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.O.O.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2
• Title of publication: Correlation between Metal‒Insulator Transition and Hydrogen-Bonding Network in the Organic Metal δ-(BEDT-TTF)4[2,6-Anthracene-bis(sulfonate)]·(H2O)4
• Authors of publication: Camerel, Franck; Le Helloco, Guillaume; Guizouarn, Thierry; Jeannin, Olivier; Fourmigué, Marc; Frąckowiak, Arkadiusz; Olejniczak, Iwona; Świetlik, Roman; Marino, Andrea; Collet, Eric; Toupet, Loic; Auban-Senzier, Pascale; Canadell, Enric
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 5135
• a: 17.0277 ± 0.0004 Å
• b: 13.1266 ± 0.0002 Å
• c: 16.7777 ± 0.0004 Å
• α: 90°
• β: 106.468 ± 0.002°
• γ: 90°
• Cell volume: 3596.25 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1132
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2475
• Weighted residual factors for all reflections included in the refinement: 0.2682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No