Information card for entry 7215246

Structure parameters

• Common name: BPTE Glutaric Acid
• Chemical name: 1-(4-pyridyl)-2-(3-thienyl)ethylene pentanedioic acid
• Formula: C27 H26 N2 O4 S2
• Calculated formula: C27 H26 N2 O4 S2
• 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: 15.935 ± 0.0016 Å
• b: 7.3782 ± 0.0007 Å
• c: 21.823 ± 0.003 Å
• α: 90°
• β: 100.382 ± 0.005°
• γ: 90°
• Cell volume: 2523.8 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 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: 0.0564
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No