Information card for entry 1502719

Structure parameters

• Chemical name: C60Ph5BuBr
• Formula: C107 H47 Br
• Calculated formula: C107 H47 Br
• SMILES: BrCCCCC12C3=C4C5=C1C1(c6c7C5(c5c8C4(c4c9C3(c3c%10C2(c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C.c1ccccc1
• Title of publication: Conical Pentaaryl[60]fullerene Thiols: Self-Assembled Monolayers on Gold and Photocurrent Generating Property
• Authors of publication: Matsuo, Yutaka; Lacher, Sebastian; Sakamoto, Aiko; Matsuo, Keiko; Nakamura, Eiichi
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 41
• Pages of publication: 17741
• a: 20.2439 ± 0.0014 Å
• b: 14.5966 ± 0.0009 Å
• c: 21.7947 ± 0.0016 Å
• α: 90°
• β: 100.403 ± 0.002°
• γ: 90°
• Cell volume: 6334.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1639
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.3297
• Weighted residual factors for all reflections included in the refinement: 0.3793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No