Information card for entry 7225798

Structure parameters

• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: OC(=O)c1cc(N/N=C(/c2cccnc2)C)ccc1
• Title of publication: Centric and acentric networks using low-symmetry heterotopic carboxylate/pyridyl ligands
• Authors of publication: Hall, Gregory S.; Angeles, Melissa J.; Hicks, Jamie; Turner, David R.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 35
• Pages of publication: 6614
• a: 9.484 ± 0.0019 Å
• b: 14.148 ± 0.003 Å
• c: 9.994 ± 0.002 Å
• α: 90°
• β: 109.45 ± 0.03°
• γ: 90°
• Cell volume: 1264.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No