Information card for entry 7215247

Structure parameters

• Common name: BPTE Adipic Acid
• Chemical name: 1-(4-pyridyl)-2-(3-thienyl)ethylene hexanedioic acid
• Formula: C17 H19 N O4 S
• Calculated formula: C17 H19 N O4 S
• SMILES: s1cc(/C=C/c2ccncc2)cc1.OC(=O)CCCCC(=O)O
• Title of publication: Head-to-tail photodimerization of a thiophene in a co-crystal and a rare adipic acid dimer in the presence of a heterosynthon
• Authors of publication: Hutchins, Kristin M.; Sumrak, Joseph C.; Swenson, Dale C.; MacGillivray, Leonard R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5762
• a: 5.6534 ± 0.0006 Å
• b: 8.1587 ± 0.0008 Å
• c: 18.996 ± 0.002 Å
• α: 83.851 ± 0.005°
• β: 83.879 ± 0.005°
• γ: 74.142 ± 0.005°
• Cell volume: 835.24 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1643
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No