Information card for entry 7242018

Structure parameters

• Formula: C64 H74 Co2 I3 K N4 O14
• Calculated formula: C64 H74 Co2 I3 K N4 O14
• SMILES: I[I-]I.[Co]1234([N]5=Cc6cccc(OCC)c6[O]1[K]167([O]8[Co]9%10%11(Oc%12c(OCC)cccc%12C=[O]9)[N](CC(C[N]%11=Cc9cccc([O]7CC)c89)(C)C)=Cc7cccc(OCC)c7[O]1%10)[O](CC)c1c([O]26)c(ccc1)C=[N]4CC(C)(C5)C)[O]=Cc1c(O3)c(OCC)ccc1
• Title of publication: A theoretical insight on the anion⋯anion interactions observed in the solid state structure of a hetero-trinuclear complex
• Authors of publication: Ghosh, Kousik; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 6
• Pages of publication: 1429 - 1438
• a: 13.9934 ± 0.0011 Å
• b: 14.1253 ± 0.0011 Å
• c: 19.0474 ± 0.0015 Å
• α: 76.683 ± 0.002°
• β: 68.564 ± 0.002°
• γ: 85.169 ± 0.003°
• Cell volume: 3410.3 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No