Information card for entry 8103162

Structure parameters

• Formula: C27 H27 Cl2 N9 Zn
• Calculated formula: C27 H27 Cl2 N9 Zn
• SMILES: [Zn]([n]1c(cc(c2ccccc2)[nH]1)N)([n]1c(cc(c2ccccc2)[nH]1)N)([n]1c(cc(c2ccccc2)[nH]1)N)Cl.[Cl-]
• Title of publication: Crystal structure of chlorido-tris(3-amino-5-phenyl-1H- pyrazole-N2)zinc(II) chloride, [ZnCl(C9H9N3)3]Cl
• Authors of publication: Željko K. Jacimovic; Sladjana B. Novakovic; Goran A. Bogdanovic; Svetlana Beloševic; Anja Jokic; Vukadin M. Leovac
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 3
• Pages of publication: 397
• a: 17.522 ± 0.002 Å
• b: 17.522 ± 0.002 Å
• c: 18.583 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5705.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No