Information card for entry 2100010

Structure parameters

• Chemical name: (4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) orange form
• Formula: C16 H16 Cl2 Cu N4
• Calculated formula: C16 H16 Cl2 Cu N4
• SMILES: [Cu]1(Cl)(Cl)n2c(cc(C)[n]2c2cc(C)nc(c3ccccc3)[n]12)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: Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: 164 - 173
• a: 9.7652 ± 0.0006 Å
• b: 18.7631 ± 0.001 Å
• c: 9.8115 ± 0.0004 Å
• α: 90°
• β: 108.544 ± 0.001°
• γ: 90°
• Cell volume: 1704.38 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No