Information card for entry 7027038

Structure parameters

• Formula: C88 H30 N4 Ni S4
• Calculated formula: C88 H30 N4 Ni S4
• SMILES: C1(=CC(C)=[N]2c3c(N4[Ni]52N1c1c(cc(C)c(C)c1)[N]5=C(C=C4C)C)cc(c(c3)C)C)C.S=C=S.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c%11c%12c%13c%14c%15c%16c%17c%13c%13c%18c%17c%17c%19c%16c%16c%15c%15c(c%11%14)c(c6%10)c5c%15c9c%16c4c%19c3c%17c8c%18c2c2c%13c%12c1c72.S=C=S
• Title of publication: Confinement of C60 in an extended saddle shaped nickel(II) macrocycle
• Authors of publication: Croucher, Paul D.; Nichols, Peter J.; Raston, Colin L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 3
• Pages of publication: 279
• a: 21.851 ± 0.0005 Å
• b: 13.2492 ± 0.0004 Å
• c: 19.6201 ± 0.0005 Å
• α: 90°
• β: 105.711 ± 0.001°
• γ: 90°
• Cell volume: 5468 ± 0.3 ų
• Cell temperature: 546.4 K
• Ambient diffraction temperature: 546.4 K
• Number of distinct elements: 5
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections: 8.748
• Goodness-of-fit parameter for all reflections included in the refinement: 8.748
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No