Information card for entry 4334231

Structure parameters

• Formula: C60 H42 N12 O6 Re6 S36 Se8
• Calculated formula: C60 H42 N12 O6 Re6 S36 Se8
• SMILES: C(#N)[Re]1234567[Re]89%10%11%12%13(C#N)[Re]%14%15%16%17%18%19(C#N)[Re]%20%21%22%231(C#N)([Re]28%14(C#N)([Se]4%20)([Se]%17%21)([Se]%12%18)[Se]7%13)[Re]39%15(C#N)([Se]%10%16)([Se]5%11)([Se]6%22)[Se]%19%23.C1(SC2=C(S1)SCCS2)=C1SC=C(C(=O)N)S1.C1(SC2=C(S1)SCCS2)=C1SC=C(C(=O)N)S1.C1(SC2=C(S1)SCCS2)=C1SC=C(C(=O)N)S1.C1(SC2=C(S1)SCCS2)=C1SC=C(C(=O)N)S1.C1(SC2=C(S1)SCCS2)=C1SC=C(C(=O)N)S1.C1(SC2=C(S1)SCCS2)=C1SC=C(C(=O)N)S1
• 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: 14.7744 ± 0.001 Å
• b: 14.7807 ± 0.0011 Å
• c: 15.257 ± 0.0012 Å
• α: 61.301 ± 0.007°
• β: 60.393 ± 0.006°
• γ: 61.833 ± 0.005°
• Cell volume: 2417.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0604
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No