Information card for entry 7113471

Structure parameters

• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: c1cc(ccn1=O)CCCc1ccn(=O)cc1
• Title of publication: Controlled crystallization of mixed-ligand complexes of 1,3-bis(4-pyridyl)propane-N,N'-dioxide with metal(ii) thiocyanates: isostructurality in coordination networks bearing different mono- and di-nuclear nodes
• Authors of publication: Zhang, Lin-Ping; Lu, Wen-Jie; Mak, Thomas C. W.
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 2830 - 2831
• a: 9.1586 ± 0.0016 Å
• b: 7.799 ± 0.0014 Å
• c: 16.794 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1199.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No