Information card for entry 4026264

Structure parameters

• Formula: C26 H21 N
• Calculated formula: C26 H21 N
• SMILES: N1(c2ccccc2C(c2ccccc12)(c1ccccc1)c1ccccc1)C
• Title of publication: Detection of Explosives via Photolytic Cleavage of Nitroesters and Nitramines
• Authors of publication: Trisha L. Andrew; Timothy M. Swager
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2976 - 2993
• a: 8.7826 ± 0.0007 Å
• b: 11.0357 ± 0.0009 Å
• c: 20.1586 ± 0.0016 Å
• α: 76.027 ± 0.001°
• β: 79.932 ± 0.001°
• γ: 78.409 ± 0.001°
• Cell volume: 1840.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0644
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No