Information card for entry 2214876

Structure parameters

• Chemical name: Tetrachlorido-1κCl,2κ^2^Cl,3κCl- bis[μ-4-undecyl-1,4,7-triazacyclonon-1-yl)acetato]-1κ^4^N,N',N'',O:2κO'; 2κO':3κ^4^N,N',N'',O-tricopper(II) dihydrate
• Formula: C38 H80 Cl4 Cu3 N6 O6
• Calculated formula: C38 H80 Cl4 Cu3 N6 O6
• SMILES: C1C[N]2(CC[NH]3CC[N]41CC(O[Cu]234Cl)=[O][Cu](Cl)([O]=C1C[N]23CC[N]4(CC[NH](CC2)[Cu]34(O1)Cl)CCCCCCCCCCC)Cl)CCCCCCCCCCC.O.O
• Title of publication: Tetrachlorido-1κ<i>Cl</i>,2κ^2^<i>Cl</i>,3κ<i>Cl</i>-bis[μ-4-undecyl-1,4,7-triazacyclonon-1-yl)acetato]-1κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>:2κ<i>O</i>';2κ<i>O</i>':3κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>-tricopper(II) dihydrate
• Authors of publication: Nagel, Lilly; Forsyth, Craig M.; Martin, Lisandra L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2193 - m2193
• a: 22.1182 ± 0.0011 Å
• b: 7.833 ± 0.0004 Å
• c: 14.6177 ± 0.0007 Å
• α: 90°
• β: 104.57 ± 0.002°
• γ: 90°
• Cell volume: 2451.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes