Information card for entry 1511813

Structure parameters

• Formula: C52 H50 O2
• Calculated formula: C52 H49 O2
• SMILES: O(c1ccc(c2c(c(c3c4c5c(cccc5c3c2c2ccccc2)ccc4)c2ccccc2)c2ccc(OCCCCCC)cc2)cc1)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: 12.28 ± 0.0006 Å
• b: 15.6586 ± 0.0006 Å
• c: 23.5675 ± 0.0014 Å
• α: 76.397 ± 0.004°
• β: 78.217 ± 0.005°
• γ: 74.138 ± 0.004°
• Cell volume: 4189.2 ± 0.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1906
• Residual factor for significantly intense reflections: 0.1482
• Weighted residual factors for significantly intense reflections: 0.3851
• Weighted residual factors for all reflections included in the refinement: 0.4029
• Goodness-of-fit parameter for all reflections included in the refinement: 2.166
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No