Information card for entry 7102092

Structure parameters

• Formula: C12 H10 N4 O
• Calculated formula: C12 H10 N4 O
• SMILES: c1cnccc1C(=O)N/N=C/c1ccncc1
• Title of publication: pH-Induced formation of metalloligand: increasing structure dimensionality by tuning number of ligand functional sites.
• Authors of publication: Ni, Wen-Xiu; Li, Mian; Zhou, Xiao-Ping; Li, Zhen; Huang, Xiao-Chun; Li, Dan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 33
• Pages of publication: 3479 - 3481
• a: 7.7099 ± 0.0011 Å
• b: 14.665 ± 0.002 Å
• c: 10.2423 ± 0.0015 Å
• α: 90°
• β: 109.166 ± 0.003°
• γ: 90°
• Cell volume: 1093.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No