Information card for entry 7203375

Structure parameters

• Common name: 1,8-dipyridylnaphthalene-3H2O
• Chemical name: 1,8-dipyridylnaphthalene-3H2O
• Formula: C20 H20 N2 O3
• Calculated formula: C20 H20 N2 O3
• SMILES: O.O.O.n1ccc(c2cccc3cccc(c23)c2ccncc2)cc1
• Title of publication: Conformational polymorphism of 1,8-dipyridylnaphthalene and encapsulation of chains of fused cyclic water pentamers in a hydrophobic crystal environment
• Authors of publication: Mei, Xuefeng; Wolf, Christian
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 377
• a: 13.356 ± 0.003 Å
• b: 6.92 ± 0.0015 Å
• c: 19.596 ± 0.004 Å
• α: 90°
• β: 106.203 ± 0.004°
• γ: 90°
• Cell volume: 1739.2 ± 0.6 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 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: 0.1007
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No