Information card for entry 2100007

Structure parameters

• Chemical name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne
• Formula: C16 H16 N4
• Calculated formula: C16 H16 N4
• SMILES: c1(cc(C)n(c2cc(C)nc(c3ccccc3)n2)n1)C
• Title of publication: Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)
• Authors of publication: Eugenia V. Peresypkina; Mark B. Bushuev; Alexander V. Virovets; Victor P. Krivopalov; Ludmila G. Lavrenova; Stanislav V. Larionov
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: 164 - 173
• a: 19.499 ± 0.003 Å
• b: 4.7884 ± 0.0006 Å
• c: 15.106 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1646
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No