Information card for entry 7206840

Structure parameters

• Formula: C12 H13 N5 O4
• Calculated formula: C12 H13 N5 O4
• SMILES: N(=C\c1ncccc1)/NC(=O)c1n(cc(N(=O)=O)c1)C.O
• Title of publication: A novel class of oligomeric and polymeric d10 metal complexes of asymmetrical N-heterocyclic ligand with strong π-stacking and hydrogen bonding: syntheses, structures, and photoluminescence
• Authors of publication: Jing-lin, Wang; Bin, Liu; Bin-sheng, Yang
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 7086
• a: 7.275 ± 0.0008 Å
• b: 7.5246 ± 0.0006 Å
• c: 13.636 ± 0.0013 Å
• α: 100.54 ± 0.001°
• β: 99.328 ± 0.001°
• γ: 108.548 ± 0.002°
• Cell volume: 676.03 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No