Information card for entry 7229949

Structure parameters

• Formula: C11 H9 N3 O
• Calculated formula: C11 H9 N3 O
• SMILES: C(=O)(Nc1cnccc1)c1ncccc1
• Title of publication: Ultrafast dynamics of the ESIPT photoswitch N-(3-pyridinyl)-2-pyridinecarboxamide.
• Authors of publication: Böhnke, Hendrik; Bahrenburg, Julia; Ma, Xiaonan; Röttger, Katharina; Näther, Christian; Rode, Michał F; Sobolewski, Andrzej L.; Temps, Friedrich
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 2646 - 2655
• a: 5.7147 ± 0.0004 Å
• b: 8.3019 ± 0.0006 Å
• c: 20.1261 ± 0.0014 Å
• α: 90°
• β: 94.12 ± 0.005°
• γ: 90°
• Cell volume: 952.37 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No