Information card for entry 7219660

Structure parameters

• Chemical name: 1,6-bis(pyrazol-3(5)-yl)hexane
• Formula: C12 H20 N4 O
• Calculated formula: C12 H20 N4 O
• SMILES: O.n1[nH]c(cc1)CCCCCCc1[nH]ncc1
• Title of publication: Green Protection of Pyrazole, Thermal Isomerization and Deprotection of Tetrahydropyranylpyrazoles, and High-Yield, One-Pot Synthesis of 3(5)-Alkylpyrazoles
• Authors of publication: Ahmed, Basil Mohammed; Mezei, Gellert
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.8013 ± 0.0004 Å
• b: 9.2025 ± 0.0004 Å
• c: 10.1004 ± 0.0005 Å
• α: 107.833 ± 0.003°
• β: 93.71 ± 0.004°
• γ: 114.352 ± 0.003°
• Cell volume: 692.06 ± 0.06 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No