Information card for entry 2013007

Structure parameters

• Chemical name: triaqua(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^O)(2-nitrophenolato- κO)barium(II)‒2-nitrophenolate‒aqua(1,4,7,10,13,16- hexaoxacyclooctadecane-κ^6^O)bis(2-nitrophenolato-κ^2^O,O')barium(II) (1/1/1)
• Formula: C48 H72 Ba2 N4 O28
• Calculated formula: C48 H72 Ba2 N4 O28
• SMILES: [Ba]12345([OH2])(Oc6ccccc6N(=O)=O)(Oc6ccccc6N(=O)=O)O6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[Ba]12345([OH2])([OH2])([OH2])(Oc6ccccc6N(=O)=O)O6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.N(=O)(=O)c1c([O-])cccc1
• Title of publication: A ternary complex of aqua(18-crown-6)bis(<i>o</i>-nitrophenolato)barium(II), the triaqua(18-crown-6)(<i>o</i>-nitrophenolato)barium(II) cation and the <i>o</i>-nitrophenolate anion
• Authors of publication: Chantrapromma, Suchada; Usman, Anwar; .; Fun, Hoong-Kun; .
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: m531 - m533
• a: 13.7492 ± 0.0003 Å
• b: 14.9672 ± 0.0003 Å
• c: 16.8669 ± 0.0003 Å
• α: 97.9362 ± 0.0002°
• β: 109.755 ± 0.0007°
• γ: 108.864 ± 0.0007°
• Cell volume: 2969.64 ± 0.11 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: 0.075
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes