Information card for entry 7709586

Structure parameters

• Chemical name: 6-Methyl-4-phenylthieno[2,3-b]pyridine-2,5-dicarboxylic acid
• Formula: C16 H11 N O4 S
• Calculated formula: C16 H11 N O4 S
• Title of publication: Approaching the isotropic spin-ladder regime: Structure and magnetism of all-pyrazine-bridged copper(II)-based antiferromagnetic ladders
• Authors of publication: Monroe, Jeffrey C.; Carvajal, M.Angels; Landee, Christopher P.; Deumal, Mercè; Turnbull, Mark M.; Wikaira, Jan L.; Dawe, Louise N.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.3208 ± 0.0005 Å
• b: 12.5015 ± 0.0004 Å
• c: 8.9448 ± 0.0004 Å
• α: 90°
• β: 102.859 ± 0.003°
• γ: 90°
• Cell volume: 1452.22 ± 0.1 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections: 1.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No