Information card for entry 2226618

Structure parameters

• Chemical name: 2,7-Bis(prop-2-yn-1-yloxy)naphthalene
• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• SMILES: c1(ccc2ccc(cc2c1)OCC#C)OCC#C
• Title of publication: 2,7-Bis(prop-2-yn-1-yloxy)naphthalene
• Authors of publication: Xue, Wei-jian; Lu, Hui; Pang, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1610
• a: 11.3742 ± 0.0012 Å
• b: 8.1364 ± 0.0009 Å
• c: 26.88 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2487.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes