Information card for entry 4302245

Structure parameters

• Formula: C11 H7 F6 N3 O2 P S4
• Calculated formula: C11 H7 F6 N3 O2 P S4
• SMILES: S1C(SC(=C1)C(=O)Nc1n(=O)cccn1)=C1SC=CS1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: 4f Gadolinium(III) Complex Involving Tetrathiafulvalene-amido-2-pyrimidine-1-oxide as a Ligand
• Authors of publication: Fabrice Pointillart; Yann Le Gal; Stéphane Golhen; Olivier Cador; Lahcène Ouahab
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4631 - 4633
• a: 9.7342 ± 0.0004 Å
• b: 17.4733 ± 0.0008 Å
• c: 19.612 ± 0.0007 Å
• α: 90°
• β: 91.493 ± 0.002°
• γ: 90°
• Cell volume: 3334.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No