Information card for entry 2015901

Structure parameters

• Chemical name: trans-Diaqua{5,5'-[(E,E)-pyridine-2,6- diylbis(methylidynenitrilo)]bis[pyrimidine-2,4(1H,3H)-dione]}zinc(II) nitrate hexafluoridophosphate trihydrate
• Formula: C15 H21 F6 N8 O12 P Zn
• Calculated formula: C15 H21 F6 N8 O12 P Zn
• SMILES: [Zn]1234([OH2])([OH2])[O]=C5NC(=O)NC=C5[N]3=Cc3[n]2c(ccc3)C=[N]4C2C(=[O]1)NC(=O)NC=2.[P](F)(F)(F)(F)(F)[F-].O=N(=O)[O-].O.O.O
• Title of publication: <i>trans</i>-Diaqua{5,5'-[(<i>E</i>,<i>E</i>)-pyridine-2,6-diylbis(methylidynenitrilo)]bis[pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione]}zinc(II) nitrate hexafluorophosphate trihydrate
• Authors of publication: Özdemir, Namık; Dinçer, Muharrem; Doğaner, Gamze; Astley, Demet; Astley, Stephen T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m147 - m149
• a: 8.8127 ± 0.0007 Å
• b: 11.5868 ± 0.0009 Å
• c: 13.5365 ± 0.0011 Å
• α: 81.433 ± 0.006°
• β: 77.957 ± 0.006°
• γ: 73.665 ± 0.006°
• Cell volume: 1291.22 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes