Information card for entry 2014186

Structure parameters

• Chemical name: tris[bis(acetato-κ^2^O,O')(2,9-dimethyl-1,10-phenanthroline- κ^2^N,N')mercury(II)] hexadecahydrate
• Formula: C54 H86 Hg3 N6 O28
• Calculated formula: C54 H18 Hg3 N6 O28
• SMILES: [Hg]123([n]4c(ccc5ccc6ccc(C)[n]1c6c45)C)(OC(C)=[O]2)OC(C)=[O]3.O.O.O.O.O
• Title of publication: Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')mercury(II) in two differently hydrated crystal forms
• Authors of publication: Harvey, Miguel Angel; Baggio, Sergio; Ibañez, Andrés; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: m382 - m385
• a: 13.738 ± 0.003 Å
• b: 14.076 ± 0.003 Å
• c: 20.615 ± 0.004 Å
• α: 93.11 ± 0.03°
• β: 90.85 ± 0.03°
• γ: 118.93 ± 0.03°
• Cell volume: 3480 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0825
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes