Information card for entry 4302517

Structure parameters

• Formula: C26 H14 O4 S2
• Calculated formula: C26 H14 O4 S2
• SMILES: c1(c(ccs1)C#Cc1cc(c(O)cc1)C=O)c1c(ccs1)C#Cc1cc(c(O)cc1)C=O
• Title of publication: Bimetallic Iron(3+) Spin-Crossover Complexes Containing a 2,2'-Bithienyl Bridging bis-QsalH Ligand
• Authors of publication: Brandon Djukic; Prashanth K. Poddutoori; Paul A. Dube; Takele Seda; Hilary A. Jenkins; Martin T. Lemaire
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6109 - 6116
• a: 16.404 ± 0.002 Å
• b: 11.7203 ± 0.0016 Å
• c: 12.1821 ± 0.0017 Å
• α: 90°
• β: 116.637 ± 0.003°
• γ: 90°
• Cell volume: 2093.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No