Information card for entry 7007893

Structure parameters

• Formula: C16 H14 N4 O
• Calculated formula: C16 H14 N4 O
• SMILES: n1(nccc1)C(n1nccc1)c1c(cccc1)OCC#C
• Title of publication: Synthesis and coordination chemistry of an alkyne functionalised bis(pyrazolyl)methane ligand.
• Authors of publication: Mohr, Fabian; Cerrada, Elena; Laguna, Mariano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 47
• Pages of publication: 5567 - 5573
• a: 9.2557 ± 0.0003 Å
• b: 7.5895 ± 0.0003 Å
• c: 9.8876 ± 0.0003 Å
• α: 90°
• β: 95.411 ± 0.003°
• γ: 90°
• Cell volume: 691.47 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No