Information card for entry 7229960

Structure parameters

• Chemical name: e{N(CH2CH2)2N}2C60?3I2?CS2?C6H6
• Formula: C72 H19 I4 N4 S2
• Calculated formula: C72 H19 I4 N4 S2
• Title of publication: The directional character of the piperazine double addition product, e{N(CH2CH2)2N}2C60, as a building block for forming crystalline fullerene polymers
• Authors of publication: Aghabali, Amineh; Jun, Sharon; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 924
• a: 15.4566 ± 0.0007 Å
• b: 10.6707 ± 0.0005 Å
• c: 16.0942 ± 0.0007 Å
• α: 90°
• β: 115.744 ± 0.002°
• γ: 90°
• Cell volume: 2390.99 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No