Information card for entry 7030251

Structure parameters

• Formula: C13 H12 N2 O5
• Calculated formula: C13 H12 N2 O5
• SMILES: O=C(O)c1ccc(NC(=O)c2ccn(=O)cc2)cc1.O
• Title of publication: Two ligand-functionalized Pb(II) metal-organic frameworks: structures and catalytic performances.
• Authors of publication: Lin, Xiao-Ming; Li, Ting-Ting; Chen, Lian-Fen; Zhang, Li; Su, Cheng-Yong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 34
• Pages of publication: 10422 - 10429
• a: 4.9278 ± 0.0005 Å
• b: 13.3692 ± 0.0012 Å
• c: 18.6056 ± 0.0019 Å
• α: 90°
• β: 90.237 ± 0.003°
• γ: 90°
• Cell volume: 1225.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No