Information card for entry 4333335

Structure parameters

• Formula: C76 H48 Mn4 N26 O6 Pt4 S16
• Calculated formula: C76 H48 Mn4 N26 O6 Pt4 S16
• SMILES: C1c2cccc[n]2[Mn]2345[O]1[Mn]1([n]6ccccc6C[O]3[Mn]367([n]8c(C[O]13)cccc8)[n]1c(C[O]6[Mn]([n]3c(C[O]47)cccc3)([N]#CC)([N]#CC3=C(S[Pt]4(S3)SC(C#N)=C(S4)C#N)C#N)[O]5Cc3[n]2cccc3)cccc1)([N]#CC)[N]#CC1=C(S[Pt]2(S1)SC(C#N)=C(S2)C#N)C#N.S1C(=C(S[Pt]21SC(C#N)=C(S2)C#N)C#N)C#N.C(#N)C.N#CC1=C(S[Pt]2(S1)SC(C#N)=C(S2)C#N)C#N.C(#N)C
• Title of publication: Hybrid Molecular Material Exhibiting Single-Molecule Magnet Behavior and Molecular Conductivity
• Authors of publication: Hiraga, Hiroki; Miyasaka, Hitoshi; Nakata, Kazuya; Kajiwara, Takashi; Takaishi, Shinya; Oshima, Yugo; Nojiri, Hiroyuki; Yamashita, Masahiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9661 - 9671
• a: 11.8935 ± 0.0009 Å
• b: 12.3996 ± 0.001 Å
• c: 17.1234 ± 0.0014 Å
• α: 101.549 ± 0.002°
• β: 102.531 ± 0.002°
• γ: 96.167 ± 0.002°
• Cell volume: 2385 ± 0.3 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: 0.0565
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No