Information card for entry 7005410

Structure parameters

• Formula: C42 H54 Cu6 N6 O18
• Calculated formula: C42 H54 Cu6 N6 O18
• SMILES: CC1=C(C(=[O][Cu]23(O1)[O](C)([Cu]14(OC(=C(C(=[O]4)C)C#N)C)[O]2(C)[Cu]2(OC(=C(C(=[O]2)C)C#N)C)[O]1C)[Cu]12(OC(=C(C(=[O]1)C)C#N)C)[O]3(C)[Cu]13(OC(=C(C(=[O]3)C)C#N)C)[O]2(C)[Cu]2(OC(=C(C(=[O]2)C)C#N)C)[O]1C)C)C#N
• Title of publication: The stepwise formation of mixed-metal coordination networks using complexes of 3-cyanoacetylacetonate.
• Authors of publication: Burrows, Andrew D.; Cassar, Kevin; Mahon, Mary F.; Warren, John E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 24
• Pages of publication: 2499 - 2509
• a: 8.603 ± 0.0001 Å
• b: 10.641 ± 0.0002 Å
• c: 14.761 ± 0.0003 Å
• α: 102.936 ± 0.001°
• β: 100.006 ± 0.001°
• γ: 104.594 ± 0.001°
• Cell volume: 1235.97 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No