Information card for entry 4505770

Structure parameters

• Formula: C454 H136 O20
• Calculated formula: C454 H136 O20
• SMILES: Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61.Cc1ccccc1.Cc1ccccc1
• Title of publication: Supramolecular Organization of C60into Linear Columns of Five-Fold, Z-Shaped Strands
• Authors of publication: Atwood, Jerry L.; Barbour, Leonard J.; Raston, Colin L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 3
• a: 20.7389 ± 0.0017 Å
• b: 37.858 ± 0.003 Å
• c: 31.463 ± 0.003 Å
• α: 90°
• β: 90.038 ± 0.002°
• γ: 90°
• Cell volume: 24703 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2153
• Residual factor for significantly intense reflections: 0.2086
• Weighted residual factors for significantly intense reflections: 0.5569
• Weighted residual factors for all reflections included in the refinement: 0.5718
• Goodness-of-fit parameter for all reflections included in the refinement: 3.308
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No