Information card for entry 7114975

Structure parameters

• Formula: C60 H96 N8 Ni9 O45
• Calculated formula: C60 H56 N8 Ni9 O45
• SMILES: C123c4cccc[n]4[Ni]4567[O]83[Ni]39%10%11%12%13[O]%142[Ni]2%15%16([n]%17c1cccc%17)[O]=C(C)O[Ni]1%17%18%14[O]%14%15[Ni]%15%19%20([n]%21c(C%22(c%23cccc[n]%23[Ni]%23%248([O]86[Ni]6%25([n]%26c(C%27%28c%29cccc[n]%29[Ni]%14([O]9%19%27)([O]%10%17C9(c%10cccc[n]%10[Ni]8([O]%126%28)([O]7%139)([O]=C(O%25)C)OC(=[O]4)C)c4cccc[n]14)([O]=C(O%20)C)OC(=[O]%18)C)cccc%26)([O]%11%22%23)[O]=C(O%24)C)[O]=C(O5)C)[O]3%16%15)cccc%21)[O]=C(O2)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Reactivity in polynuclear transition metal chemistry as a means to obtain high-spin molecules: substitution of µ4-OH‒ by η1,µ4-N3‒ increases nine times the ground-state S value of a nonanuclear nickel(ii) cage
• Authors of publication: Papaefstathiou, Giannis S.; Escuer, Albert; Vicente, Ramon; Font-Bardia, Merce; Solans, Xavier; Perlepes, Spyros P.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 23
• Pages of publication: 2414
• a: 17.785 ± 0.008 Å
• b: 17.785 ± 0.008 Å
• c: 27.313 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8639 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No