Information card for entry 4328299

Structure parameters

• Formula: C48 H68 Ca2 Cu2 N22 O26 P2
• Calculated formula: C48 H68 Ca2 Cu2 N22 O26 P2
• SMILES: C1(=NC(=NP2(=N1)N(C)[N]1=Cc3cccc4c3[O]3[Ca]567([O]8c9c(C=[N]([Cu]138[OH2])N2C)cccc9[O]6C)([O]=N(=O)O5)(ON(=[O]7)=O)[O]4C)N(C)C)N(C)C.O.O
• Title of publication: Cyclo- and Carbophosphazene-Supported Ligands for the Assembly of Heterometallic (Cu2+/Ca2+, Cu2+/Dy3+, Cu2+/Tb3+) Complexes: Synthesis, Structure, and Magnetism
• Authors of publication: Vadapalli Chandrasekhar; Tapas Senapati; Atanu Dey; Sourav Das; Marguerite Kalisz; Rodolphe Clérac
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2031 - 2038
• a: 10.13 ± 0.005 Å
• b: 13.63 ± 0.005 Å
• c: 14.017 ± 0.005 Å
• α: 106.471 ± 0.005°
• β: 105.804 ± 0.005°
• γ: 102.044 ± 0.005°
• Cell volume: 1697.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No