Information card for entry 2206185

Structure parameters

• Chemical name: Bis(aqua)bis(diperchlorato)(3,7,15,19-tetraaza-25,26-dihydroxy-11,23- dimethyltricyclo[19,3,1,1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23- decaene-1κ^2^N,N';2κ^2^N'',N''';1:2κ^2^O:O')dicadmium(II) bis(aqua)(3,7,15,19-tetraaza-25,26-dihydroxy-11,23- dimethyltricyclo[19,3,1,1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23- decaene-1κ^2^N,N';2κ^2^N'',N''';1:2κ^2^O:O')dicadmium(II) diperchlorate
• Formula: C48 H60 Cd4 Cl4 N8 O24
• Calculated formula: C48 H60 Cd4 Cl4 N8 O24
• SMILES: C1=[N]2CCC[N]3[Cd]42([O]2c5c(C=3)cc(cc5C=[N]3CCC[N]5=Cc6cc(cc1c6[O]4[Cd]235([OH2])OCl(=O)(=O)=O)C)C)([OH2])OCl(=O)(=O)=O.[N]12CCC[N]3=Cc4cc(cc5c4[O]4[Cd]13([O]1[Cd]34([N](=C5)CCC[N]3=Cc3cc(cc(C=2)c13)C)[OH2])[OH2])C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Diaquadiperchlorato[μ-11,23-dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-1κ^2^<i>N</i>,<i>N</i>';2κ^2^<i>N</i>'',<i>N</i>''';1:2κ^2^<i>O</i>:<i>O</i>']dicadmium(II) diaqua[μ-11,23-dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-1κ^2^<i>N</i>,<i>N</i>';2κ^2^<i>N</i>'',<i>N</i>''';1:2κ^2^<i>O</i>:<i>O</i>']dicadmium(II) diperchlorate
• Authors of publication: Liu, Bo; Zhou, Hong; Pan, Zhi-Quan; Hu, Xue-Lei; Chen, Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1295 - m1297
• a: 16.5483 ± 0.0015 Å
• b: 12.3987 ± 0.0011 Å
• c: 14.744 ± 0.0013 Å
• α: 90°
• β: 105.512 ± 0.001°
• γ: 90°
• Cell volume: 2914.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes