Information card for entry 4314272

Structure parameters

• Formula: C56 H25 Cl N5 O15 S40 Tm
• Calculated formula: C50 H20 N5 O15 S40 Tm
• SMILES: [Tm]12345(ON(=[O]3)=O)(ON(=O)=[O]1)(ON(=O)=[O]2)(ON(=[O]4)=O)ON(=[O]5)=O.S1C=CSC1=C1SC2SC(SC=2S1)=C1SC=CS1.S1C=CSC1=C1SC2SC(SC=2S1)=C1SC=CS1.S1C=CSC1=C1SC2SC(SC=2S1)=C1SC=CS1.S1C=CSC1=C1SC2SC(SC=2S1)=C1SC=CS1.S1C=CSC1=C1SC2=C(S1)SC(S2)=C1SC=CS1
• Title of publication: Structural, Electrical, and Magnetic Properties of a Series of Molecular Conductors Based on BDT-TTP and Lanthanoid Nitrate Complex Anions (BDT-TTP = 2,5-Bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene)
• Authors of publication: Hengbo Cui; Takeo Otsuka; Akiko Kobayashi; Naoya Takeda; Masayasu Ishikawa; Yohji Misaki; Hayao Kobayashi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6114 - 6122
• a: 11.563 ± 0.002 Å
• b: 19.552 ± 0.004 Å
• c: 21.927 ± 0.004 Å
• α: 68.688 ± 0.006°
• β: 76.72 ± 0.008°
• γ: 78.956 ± 0.008°
• Cell volume: 4462.7 ± 1.5 ų
• Cell temperature: 293.1 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 significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 4.894
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No