Information card for entry 1559147

Structure parameters

• Formula: C118 H59 N4 Ni
• Calculated formula: C118 H59 N4 Ni
• SMILES: c12c3c4c5c6c1c1c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c1c1c%11c7c7c2c2c8c8c3c3c9c9c4c4c5c5c%10c%10c6c1c1c6c%11c7c7c2c2c8c8c3c3c9c4c4c5c5c%10c1c1c6c7c2c2c8c3c4c5c12.[Ni]123[n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.c1(ccc(C)cc1)C.c1(ccc(C)cc1)C
• Title of publication: Fullerene nanostructures: how the oblong shape of C₇₀ forms a cocrystal with an enormous asymmetric unit and related cocrystals.
• Authors of publication: Baldauf, Lilia M.; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: Nanoscale
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 39
• Pages of publication: 20356 - 20363
• a: 35.187 ± 0.004 Å
• b: 35.564 ± 0.004 Å
• c: 35.852 ± 0.004 Å
• α: 102.301 ± 0.002°
• β: 92.802 ± 0.002°
• γ: 101.834 ± 0.002°
• Cell volume: 42702 ± 8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2141
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2812
• Weighted residual factors for all reflections included in the refinement: 0.3642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No