Information card for entry 7000109

Structure parameters

• Formula: C37.75 H37.75 Cl9.25 Cu2 N9 O6 P3
• Calculated formula: C36 H36 Cl4 Cu2 N9 O6 P3
• SMILES: [N]12=P3(N=P4([N]5=P1(Oc1cc(C)cc[n]1[Cu]5(Cl)(Cl)[n]1c(O4)cc(cc1)C)Oc1[n](ccc(c1)C)[Cu]2(Cl)([n]1c(O3)cc(cc1)C)Cl)Oc1cc(ccn1)C)Oc1cc(ccn1)C
• Title of publication: Copper(II) chloride complexes with multimodal ligands based on the cyclotriphosphazene platform.
• Authors of publication: Ainscough, Eric W.; Brodie, Andrew M.; Depree, Craig V.; Moubaraki, Boujemaa; Murray, Keith S.; Otter, Carl A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 20
• Pages of publication: 3337 - 3343
• a: 26.215 ± 0.008 Å
• b: 17.897 ± 0.005 Å
• c: 16.594 ± 0.004 Å
• α: 90°
• β: 121.937 ± 0.004°
• γ: 90°
• Cell volume: 6607 ± 3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No