Information card for entry 7120584

Structure parameters

• Common name: BNDI
• Chemical name: butoxyphenyl N-substituted naphthalene diimide
• Formula: C34 H30 N2 O6
• Calculated formula: C34 H30 N2 O6
• SMILES: c12c3C(=O)N(C(=O)c1ccc1C(=O)N(C(=O)c(cc3)c21)c1ccc(OCCCC)cc1)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: 4.1636 ± 0.0008 Å
• b: 8.1371 ± 0.0018 Å
• c: 20.104 ± 0.005 Å
• α: 100.182 ± 0.011°
• β: 93.124 ± 0.014°
• γ: 94.102 ± 0.014°
• Cell volume: 667.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No