Information card for entry 7116016

Structure parameters

• Formula: C210 H211 Cl12 N25 Ni18 O64
• Calculated formula: C188 H152 Cl10 N14 Ni18 O55
• SMILES: c12ccccc1C=[N]1c3ccc(cc3C3[O]4[Ni]5678[O]9c%10ccccc%10C=[N]%10c%11ccc(cc%11C%11[O]%12[Ni]%13%14%15%16[O]2[Ni]14([O]=C1[O]%13[Ni]24%13([O]%14[Ni]%14%17([N]#CC)([O]=C%18[O]%19[Ni]%20%21%22%23[O]%24C%25c%26c(ccc(c%26)Cl)[N]%26=Cc%27c(cccc%27)[O]%27[Ni]%28%24%26([O]%24%20[Ni]%20%26%19([O]=C(O[Ni]%27%24([N]#CC)([O]%26c%19ccccc%19C=[N]%20c%19ccc(cc%18%19)Cl)[O]=C(O%28)C(C)(C)C)C(C)(C)C)[O]=C%18c%19c(ccc(c%19)Cl)[N]%19=Cc%20c(cccc%20)[O]%13[Ni]%19([O]%14%21)([O]4%17c4ccccc4C=[N]2c2ccc(cc12)Cl)([O]=%25)[O]%23%18)[O]=C(O%22)C(C)(C)C)[OH2])[O]=%11)([O]6%16[Ni]9%10%12([O]=C1c2c(ccc(c2)Cl)[N]2=Cc4c(cccc4)[O]46[Ni]92([O]=3)([O]51)[O]1c2ccccc2C=[N]2c3ccc(cc3C3[O]5[Ni]%10612[O]=C1c2c(ccc(c2)Cl)[N]2=Cc6c(cccc6)[O]6[Ni]%11%12%132[O]1[Ni]125([O]5C(c%14c(ccc(c%14)Cl)[N]%14=Cc%16c(cccc%16)[O]%16[Ni]%175%14([O]=3)[O]%111[Ni]6%16([N]#CC)([O]=C(O%17)C(C)(C)C)OC(=[O]%13)C(C)(C)C)=[O][Ni]4([N]#CC)([OH2])([O]79)[O]%102)[O]=C(O%12)C(C)(C)C)Cl)[O]=C(O%15)C(C)(C)C)[O]=C(O8)C(C)(C)C)Cl)Cl
• Title of publication: Structural aesthetics in molecular nanoscience: a unique Ni26 cluster with a 'rabbit-face' topology and a discrete Ni18 'molecular chain'
• Authors of publication: Angeliki A. Athanasopoulou; Melanie Pilkington; Catherine P. Raptopoulou; Albert Escuer; Theocharis C. Stamatatos
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14942
• a: 22.442 ± 0.0019 Å
• b: 21.0741 ± 0.0017 Å
• c: 52.993 ± 0.005 Å
• α: 90°
• β: 90.197 ± 0.004°
• γ: 90°
• Cell volume: 25063 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No