Information card for entry 4334235

Structure parameters

• Formula: C60 H30 N12 O6 Re6 S36 Se8
• Calculated formula: C60 H30 N12 O6 Re6 S36 Se8
• SMILES: C(=O)(C1=CSC(=C2SC3=C(S2)SCCS3)S1)N.C(=O)(C1=CSC(=C2SC3=C(S2)SCCS3)S1)N.C1(SC2=C(S1)SCCS2)=C1SC=C(S1)C(=O)N.[Re]1234567([Se]8[Re]9%10%11%12%131([Re]1%14%15%16%17%18([Re]%19%20%21%222([Re]3891([Se]5%19)([Se]%17%21)([Se]%13%18)C#N)([Re]4%10%14([Se]%11%15)([Se]%16%20)([Se]6%12)([Se]7%22)C#N)C#N)C#N)C#N)C#N.C(=O)(C1=CSC(=C2SC3=C(S2)SCCS3)S1)N.C(=O)(C1=CSC(=C2SC3=C(S2)SCCS3)S1)N.C(=O)(C1=CSC(=C2SC3=C(S2)SCCS3)S1)N
• Title of publication: Robust Dirac-Cone Band Structure in the Molecular Kagome Compound (EDT-TTF-CONH2)6[Re6Se8(CN)6]
• Authors of publication: Sandra Carlsson; Leokadiya Zorina; David R. Allan; J. Paul Attfield; Enric Canadell; Patrick Batail
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3326 - 3333
• a: 14.585 ± 0.0012 Å
• b: 14.6018 ± 0.0014 Å
• c: 14.805 ± 0.002 Å
• α: 90.869 ± 0.013°
• β: 119.081 ± 0.012°
• γ: 118.944 ± 0.007°
• Cell volume: 2278.4 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1656
• Residual factor for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections: 0.3296
• Weighted residual factors for significantly intense reflections: 0.3088
• Weighted residual factors for all reflections included in the refinement: 0.3296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0929
• Diffraction radiation wavelength: 0.6751 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No