Information card for entry 7029491

Structure parameters

• Formula: C130 H160 N10 Ni15 O80
• Calculated formula: C130 H160 N10 Ni15 O80
• SMILES: [Ni]123([O]4[Ni]5678[O](c9cccc(c49)C=[N]3[C@H](C(=O)O1)CCC1=[O][Ni]349%10[O]=C%11O[Ni]%12%13([N](=Cc%14c([O]9%12)c([O]%10C)ccc%14)[C@H](C(=O)O%13)CCC(=[O]8)O[Ni]89([O]5c5c([O]6C)cccc5C=[N]9[C@H](C(=O)O8)CCC5=[O][Ni]689%10[O]%12c%13c(C=[N]%14[Ni]%12(OC(=O)[C@@H]%14CCC(=[O]2)O7)([O]=C(O%10)CC[C@@H]2[N]7[Ni]%10([O]%12[Ni]%14%15%16([O]=C(O[Ni]%17%18([O]%14c%14c([O]%15C)cccc%14C=[N]%18[C@H](C(=O)O%17)CCC%14=[O][Ni]%15%17%18([O]%19c%20c([O]%15C)cccc%20C=[N]%15[Ni]%19(OC(=O)[C@@H]%15CCC(=[O]%10)O%16)([O]=C(O%18)CC[C@@H]%10[N]%15[Ni](O1)([O]3c1c([O]4C)cccc1C=%15)(OC%10=O)([OH2])[OH2])([OH2])[OH2])[O]1[Ni]3(O%14)(OC(=O)[C@@H]([N]3=Cc3c1c([O]%17C)ccc3)CC%11)([OH2])[OH2])([OH2])[OH2])CC[C@@H]1[N]3[Ni](O5)([O]8c4c(cccc4[O]9C)C=3)(OC1=O)([OH2])[OH2])[O](c1c%12c(ccc1)C=7)C)(OC2=O)([OH2])[OH2])([OH2])[OH2])cccc%13[O]6C)([OH2])[OH2])([OH2])[OH2])C)([OH2])[OH2]
• Title of publication: Self-assembly of a 15-nickel metallamacrocyclic complex derived from the l-glutamic acid Schiff base ligand.
• Authors of publication: Thio, Yude; Toh, Shi Wei; Xue, Feng; Vittal, Jagadese J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 16
• Pages of publication: 5998 - 6001
• a: 23.3418 ± 0.0015 Å
• b: 26.5625 ± 0.0016 Å
• c: 24.9717 ± 0.0017 Å
• α: 90°
• β: 112.984 ± 0.002°
• γ: 90°
• Cell volume: 14253.7 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No