Information card for entry 2242115

Structure parameters

• Chemical name: Bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κ<i>N</i>]-1<i>H</i>-pyrazol-5-olato-κ<i>O</i>}zinc methanol 2.5-solvate
• Formula: C44.5 H40 N8 O4.5 Zn
• Calculated formula: C42.5 H40 N8 O4.5 Zn
• Title of publication: Crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κ<i>N</i>]-1<i>H</i>-pyrazol-5-olato-κ<i>O</i>}zinc methanol 2.5-solvate from synchrotron X-ray diffraction
• Authors of publication: Burlov, Anatoliy S.; Vlasenko, Valery G.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1208 - 1212
• a: 15.569 ± 0.003 Å
• b: 16.994 ± 0.003 Å
• c: 17.035 ± 0.003 Å
• α: 111.56 ± 0.03°
• β: 114.71 ± 0.03°
• γ: 96.3 ± 0.03°
• Cell volume: 3618 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes