Information card for entry 1516114

Structure parameters

• Formula: C72 H23 N O8
• Calculated formula: C72 H23 N O8
• SMILES: Cc1ccc(cc1)C.COCCOCn1c2c3c4c5c6c3c3c7c8c6c6c9c5c5c%10c4c4c2c2c(c1=O)c1c%11c%12c2c2c4c%10c4c%10c2c%12c2c%12c%11c%11C1(O)OC(C3=O)(c7c1c%11c3c%12c7c2c%10c2c4c5c9c4c5c6c8c1c3c5c7c24)O.O
• Title of publication: Synthesis of open-cage ketolactam derivatives of fullerene c60 encapsulating a hydrogen molecule.
• Authors of publication: Hashikawa, Yoshifumi; Murata, Michihisa; Wakamiya, Atsushi; Murata, Yasujiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2970 - 2973
• a: 10.128 ± 0.005 Å
• b: 10.497 ± 0.005 Å
• c: 20.664 ± 0.005 Å
• α: 85.27 ± 0.005°
• β: 77.477 ± 0.005°
• γ: 78.869 ± 0.005°
• Cell volume: 2102.4 ± 1.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1883
• Residual factor for significantly intense reflections: 0.1784
• Weighted residual factors for significantly intense reflections: 0.421
• Weighted residual factors for all reflections included in the refinement: 0.4281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.70926 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No