Information card for entry 2105516

Structure parameters

• Chemical name: 4,4'-Biphenol‒1,2-diaminoethane (1/1)
• Formula: C14 H18 N2 O2
• Calculated formula: C14 H18 N2 O2
• SMILES: Oc1ccc(cc1)c1ccc(cc1)O.NCCN
• Title of publication: Formation of One-Dimensional Chains, Two-Dimensional Bilayers and a Three-Dimensional Diamondoid Architecture in Hydrogen-Bonded Adducts of 4,4'-Biphenol with 1,4-Diazabicyclo[2.2.2]octane and 1,2-Diaminoethane
• Authors of publication: Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.; Patterson, I. L. J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 151 - 161
• a: 8.2121 ± 0.0005 Å
• b: 5.3401 ± 0.0003 Å
• c: 14.6014 ± 0.0009 Å
• α: 90°
• β: 99.962 ± 0.007°
• γ: 90°
• Cell volume: 630.67 ± 0.07 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.1446
• Weighted residual factors for significantly intense reflections: 0.1297
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.266
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No