Information card for entry 7225800

Structure parameters

• Formula: C17 H20 N4 O3
• Calculated formula: C17 H20 N4 O3
• SMILES: OC(=O)c1cc(N/N=C(/c2ccncc2)C)ccc1.O=CN(C)C
• 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: 9.875 ± 0.002 Å
• b: 9.422 ± 0.0019 Å
• c: 18.577 ± 0.004 Å
• α: 90°
• β: 104.92 ± 0.03°
• γ: 90°
• Cell volume: 1670.2 ± 0.6 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: 0.0581
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No