Information card for entry 7114001

Structure parameters

• Formula: C16 H12 N2 O2
• Calculated formula: C16 H12 N2 O2
• SMILES: c1cccc(c2c(O)cc(c3ccccn3)c(c2)O)n1
• Title of publication: Intramolecular hydrogen bond assisted planarization and self-assembly of simple disc-shaped molecules in mesophasesElectronic supplementary information (ESI) available: synthetic procedures for compounds 1‒3 and crystallographic details for 3. See http://www.rsc.org/suppdata/cc/b2/b201742c/
• Authors of publication: Shu, Wenmiao; Valiyaveettil, Suresh
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 1350
• a: 6.0888 ± 0.0004 Å
• b: 5.6584 ± 0.0004 Å
• c: 17.9235 ± 0.0012 Å
• α: 90°
• β: 90.604 ± 0.002°
• γ: 90°
• Cell volume: 617.48 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No