Information card for entry 2207499

Structure parameters

• Common name: (S,S)-N,N'-Dicyanoethyl-1,2-(2-hydroxyphenyl)ethylenediamine
• Chemical name: 3,3'-[1,2-bis(2-hydroxyphenyl)ethane-1,2-diyldiimino]propanenitrile
• Formula: C20 H22 N4 O2
• Calculated formula: C20 H22 N4 O2
• SMILES: Oc1c([C@H](NCCC#N)[C@@H](NCCC#N)c2c(O)cccc2)cccc1
• Title of publication: (<i>S</i>,<i>S</i>)-<i>N</i>,<i>N</i>'-Dicyanoethyl-1,2-(2-hydroxyphenyl)ethylenediamine
• Authors of publication: Chun, Cindy P.; Kim, Woosung; Kim, Hyunwoo; Chin, Jik; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4328 - o4330
• a: 8.4115 ± 0.0003 Å
• b: 9.6525 ± 0.0003 Å
• c: 23.3886 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1898.97 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes