Information card for entry 7051249

Structure parameters

• Common name: trans-1,4-Diethynyl-1,4-dihydroxy-1,4-dihydronaphthalene
• Chemical name: trans-1,4-Diethynyl-1,4-dihydroxy-1,4-dihydronaphthalene
• Formula: C14 H10 O2
• Calculated formula: C14 H10 O2
• SMILES: C#C[C@]1(O)c2ccccc2[C@](C#C)(O)C=C1.C#C[C@@]1(O)c2ccccc2[C@@](C#C)(O)C=C1
• Title of publication: Seeking structural repetitivity in systems with interaction interference: crystal engineering in the gem-alkynol family
• Authors of publication: Laxmi Madhavi, N. N.; Bilton, Clair; Howard, Judith A. K.; Allen, Frank H.; Nangia, Ashwini; Desiraju, Gautam R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 1
• a: 10.8247 ± 0.0003 Å
• b: 22.6384 ± 0.0008 Å
• c: 10.4783 ± 0.0003 Å
• α: 90°
• β: 118.185 ± 0.001°
• γ: 90°
• Cell volume: 2263.28 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.1083
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No