Information card for entry 7244101

Structure parameters

• Formula: C13 H14 N2 O2 S
• Calculated formula: C13 H14 N2 O2 S
• Title of publication: Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.
• Authors of publication: Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 2
• Pages of publication: 1191 - 1201
• a: 7.6003 ± 0.0005 Å
• b: 9.7756 ± 0.0007 Å
• c: 9.7883 ± 0.0007 Å
• α: 96.092 ± 0.002°
• β: 103.963 ± 0.002°
• γ: 111.34 ± 0.003°
• Cell volume: 642.06 ± 0.08 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 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: 0.0679
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No