Information card for entry 4314264

Structure parameters

• Formula: C66 H42 Ce N6 O21 S48
• Calculated formula: C60 H24 Ce N6 O18 S48
• SMILES: [Ce]123456(ON(=O)=[O]2)(ON(=O)=[O]1)([O]=N(=O)O6)(ON(=O)=[O]3)(ON(=O)=[O]4)[O]=N(=O)O5.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=C1SC2SC(SC=2S1)=C1SC=CS1.S1C=CSC1=C1SC2SC(SC=2S1)=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: 11.419 ± 0.008 Å
• b: 12.289 ± 0.007 Å
• c: 20.82 ± 0.02 Å
• α: 74.97 ± 0.03°
• β: 87.29 ± 0.03°
• γ: 68.52 ± 0.03°
• Cell volume: 2622 ± 4 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 2.218
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No