Information card for entry 4111867

Structure parameters

• Common name: (EDT-TTF-CONH2)6 (RE6Se8(CN)6)
• Formula: C60 H22 N12 O6 Re6 S36 Se8
• Calculated formula: C60 H22 N12 O6 Re6 S36 Se8
• SMILES: C(#N)[Re]1234567[Re]89%10%11%12%13(C#N)[Re]%14%15%16%171(C#N)([Se]39)[Se]4[Re]13495%15(C#N)[Re]5%15%10%14(C#N)([Re]6%111([Se]28)(C#N)([Se]73)([Se]95)[Se]%13%15)([Se]%12%16)[Se]%174.C(=O)(C1=CSC(=C2SC3=C(S2)SCCS3)S1)N.C(=O)(N)C1=CSC(S1)=C1SC2=C(S1)SCCS2.C1(SC=C(S1)C(=O)N)=C1SC2=C(S1)SCCS2.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: (EDT-TTF-CONH2)6[Re6Se8(CN)6], a Metallic Kagome-Type Organic-Inorganic Hybrid Compound: Electronic Instability, Molecular Motion, and Charge Localization
• Authors of publication: Stéphane A. Baudron; Patrick Batail; Claude Coulon; Rodolphe Clérac; Enric Canadell; Vladimir Laukhin; Roberto Melzi; Pawel Wzietek; Denis Jérome; Pascale Auban-Senzier; Sylvain Ravy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 11785 - 11797
• a: 14.7776 ± 0.0016 Å
• b: 14.7849 ± 0.0015 Å
• c: 15.1131 ± 0.0017 Å
• α: 91.286 ± 0.013°
• β: 118.886 ± 0.011°
• γ: 118.21 ± 0.011°
• Cell volume: 2409.4 ± 0.7 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: 0.1295
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2425
• Weighted residual factors for all reflections included in the refinement: 0.2616
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No