Information card for entry 7043591

Structure parameters

• Formula: C52 H41 Br N O12 Rh S32
• Calculated formula: C52 H41 Br N O12 Rh S32
• SMILES: C1SC2=C(SC(=C3SC4=C(S3)SCCS4)S2)SC1.[NH4+].O=C1O[Rh]23(OC(=O)C(=O)O2)(OC1=O)OC(=O)C(=O)O3.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.Brc1ccccc1.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2
• Title of publication: Molecular conductors from bis(ethylenedithio)tetrathiafulvalene with tris(oxalato)rhodate
• Authors of publication: Martin, Lee; Morritt, Alexander L.; Lopez, Jordan R.; Nakazawa, Yasuhiro; Akutsu, Hiroki; Imajo, Shusaku; Ihara, Yoshihiko; Zhang, Bin; Zhang, Yan; Guo, Yanjun
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.3147 ± 0.0002 Å
• b: 20.0458 ± 0.0004 Å
• c: 35.2608 ± 0.0006 Å
• α: 90°
• β: 93.7457 ± 0.0017°
• γ: 90°
• Cell volume: 7275.2 ± 0.2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No