Information card for entry 7120583

Structure parameters

• Common name: BNDI
• Chemical name: butoxyphenyl N-substituted naphthalene diimide
• Formula: C34 H30 N2 O6
• Calculated formula: C34 H30 N2 O6
• SMILES: C1(=O)N(C(=O)c2c3c4c(C(=O)N(C(=O)c4cc2)c2ccc(OCCCC)cc2)ccc13)c1ccc(OCCCC)cc1
• Title of publication: Thermo-Mechanically Responsive Crystalline Organic Cantilever
• Authors of publication: Dharmarwardana, Madushani; Welch, Raymond Patrick; Kwon, Sunah; Nguyen, Victoria K.; McCandless, Gregory T.; Omary, Mohammad A.; Gassensmith, Jeremiah J.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 5.026 ± 0.002 Å
• b: 33.756 ± 0.005 Å
• c: 7.9533 ± 0.0014 Å
• α: 90°
• β: 99.997 ± 0.01°
• γ: 90°
• Cell volume: 1328.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No