Information card for entry 7100003

Structure parameters

• Formula: C60 H77.5 F4 N6 Na Ni4 O13.25
• Calculated formula: C60 H77 F4 N8 Na1.02 Ni4 O13.25
• SMILES: c1(cc(C)[nH][n]1[Ni]123[O]=C(O[Ni]4([F]2)([F][Ni]2([O]=C(O[Ni]([O]=C(c5ccc(cc5)C(C)(C)C)O1)([F]2)([F]3)[n]1[nH]c(cc1O)C)c1ccc(cc1)C(C)(C)C)([n]1c(cc(C)[nH]1)O)OC(=[O]4)c1ccc(cc1)C(C)(C)C)[n]1[nH]c(cc1O)C)c1ccc(cc1)C(C)(C)C)O.[Na+].O.O
• Title of publication: Synthesis and Characterisation of a {Ni8} Single Molecule Magnet and A Related Cage
• Authors of publication: R. Winpenny; Guillem. Aromi; Aidan Bell; S. J. Teat; Wolfgang Wernsdorfer
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 29.5764 ± 0.0013 Å
• b: 29.5764 ± 0.0013 Å
• c: 29.5764 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25872 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 211
• Hermann-Mauguin space group symbol: I 4 3 2
• Hall space group symbol: I 4 2 3
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No