Information card for entry 4333336

Structure parameters

• Formula: C88 H42 Mn4 N32 O6 Pt6 S24
• Calculated formula: C88 H42 Mn4 N32 O6 Pt6 S24
• SMILES: c1cccc2[n]1[Mn]13([O]4(C2)[Mn]256([n]7ccccc7C[O]5[Mn]57([n]8ccccc8C[O]25[Mn]254([n]4ccccc4C[O]12)[n]1ccccc1C[O]75)([N]#CC1=C(S[Pt]2(SC(=C(S2)C#N)C#N)S1)C#N)[N]#CC)[n]1ccccc1C[O]36)([N]#CC)[N]#CC1=C(S[Pt]2(SC(=C(S2)C#N)C#N)S1)C#N.N#CC1=C(C#N)S[Pt]2(S1)SC(=C(S2)C#N)C#N.S1C(=C(C#N)S[Pt]21SC(=C(C#N)S2)C#N)C#N.N#CC1=C(S[Pt]2(S1)SC(=C(S2)C#N)C#N)C#N.S1C(=C(C#N)S[Pt]21SC(=C(C#N)S2)C#N)C#N
• 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: 10.7098 ± 0.0009 Å
• b: 13.175 ± 0.0011 Å
• c: 21.1269 ± 0.0018 Å
• α: 100.777 ± 0.002°
• β: 103.169 ± 0.002°
• γ: 104.008 ± 0.002°
• Cell volume: 2722.3 ± 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: 0.0858
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No