Information card for entry 4332969

Structure parameters

• Common name: 3,5-bis(4-pyridyl)-1-H-pyrazole
• Formula: C13 H16 N4 O3
• Calculated formula: C13 H16 N4 O3
• SMILES: c1cnccc1c1cc(c2ccncc2)[nH]n1.O.O.O
• Title of publication: Two Polyknotted Topological Isomers of Copper(I) 3,5-Bis(4-pyridyl)pyrazolates
• Authors of publication: Zhan, Shun-Ze; Li, Dan; Zhou, Xiao-Ping; Zhou, Xin-Hui
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9163 - 9165
• a: 8.4197 ± 0.001 Å
• b: 17.955 ± 0.002 Å
• c: 9.4017 ± 0.0011 Å
• α: 90°
• β: 98.648 ± 0.002°
• γ: 90°
• Cell volume: 1405.1 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No