Information card for entry 4122677

Structure parameters

• Formula: C228 H84 O16 P4
• Calculated formula: C228 H84 O16 P4
• SMILES: c1(ccccc1)C#Cc1ccc2Oc3c(ccc4Oc5c6P(=O)(c34)c2c1Oc6ccc5C#Cc1ccccc1)C#Cc1ccccc1.O1c2c3P4(=O)c5c(Oc6c4c(Oc3c(cc2)C#Cc2ccccc2)ccc6C#Cc2ccccc2)ccc(C#Cc2ccccc2)c15.c12c3c4c5c6c3c3c7c2c2c8c1c1c4c4c9c5c5c%10c%11c%12c%13c5c9c5c9c4c1c1c4c9c9c%14c%15c%16c%17c(c%18c%19c(c3c(c%11%18)c6%10)c7c3c2c2c(c%16c%14c4c2c81)c3c%17%19)c%12c%15c%13c59.c1(ccccc1)C#Cc1c2Oc3ccc(C#Cc4ccccc4)c4Oc5ccc(C#Cc6ccccc6)c6Oc(cc1)c2P(=O)(c34)c56.O1c2c3P4(=O)c5c(Oc6c4c(Oc3c(cc2)C#Cc2ccccc2)ccc6C#Cc2ccccc2)ccc(C#Cc2ccccc2)c15
• Title of publication: Phosphorus-Containing Chiral Molecule for Fullerene Recognition Based on Concave/Convex Interaction.
• Authors of publication: Yamamura, Masaki; Saito, Tsuyoshi; Nabeshima, Tatsuya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 14299
• a: 31.285 ± 0.006 Å
• b: 31.285 ± 0.006 Å
• c: 16.399 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16051 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No