Information card for entry 7225799

Structure parameters

• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: OC(=O)c1ccc(N/N=C(c2cccnc2)\C)cc1
• 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: 9.801 ± 0.002 Å
• b: 13.736 ± 0.003 Å
• c: 14.268 ± 0.003 Å
• α: 79.99 ± 0.03°
• β: 80.75 ± 0.03°
• γ: 85 ± 0.03°
• Cell volume: 1863.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No