Information card for entry 1519566

Structure parameters

• Formula: C74 H52 Cl3 N17 Ni4 O22
• Calculated formula: C74 H52 Cl3 N17 Ni4 O22
• SMILES: [Ni]12345[N](=Cc6c(cccc6)O1)N=C1c6cccc7c8cccc[n]8[Ni]89([n]67)([O]21)[N](=Cc1c(cccc1)O8)N1[Ni]267([n]8c(C%10=N[N]%11[Ni]%12%13(Oc%14ccccc%14C=%11)([O]6%10)N(C(c6cccc(c%10cccc[n]%13%10)[n]%126)=[O]5)[N]3=Cc3c(cccc3)O4)cccc8c3cccc[n]23)[n]2c(C1=[O]9)cccc2c1cccc[n]71.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.O.O
• Title of publication: C74H52Cl3N17Ni4O22
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 974
• a: 17.5385 ± 0.0002 Å
• b: 23.9347 ± 0.0003 Å
• c: 19.7227 ± 0.0003 Å
• α: 90°
• β: 93.973 ± 0.001°
• γ: 90°
• Cell volume: 8259.27 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No