Information card for entry 1511814

Structure parameters

• Formula: C60 H64 O2
• Calculated formula: C60 H64 O2
• SMILES: O(c1ccc(cc1)c1c(c2c(c(c1c1ccc(OCCCCCC)cc1)c1ccc(cc1)CCCC)c1c3c2cccc3ccc1)c1ccc(cc1)CCCC)CCCCCC
• Title of publication: Fluoranthene Based Derivatives for Detection of Trace Explosive Nitroaromatics
• Authors of publication: Kumar, Shiv; Venkatramaiah, N.; Patil, Satish
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 14
• Pages of publication: 7236
• a: 12.4695 ± 0.0004 Å
• b: 25.1015 ± 0.0005 Å
• c: 16.1011 ± 0.0005 Å
• α: 90°
• β: 107.8 ± 0.003°
• γ: 90°
• Cell volume: 4798.4 ± 0.2 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.0913
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No