Information card for entry 2213000

Structure parameters

• Chemical name: 2,2'-[1,1'-(Propane-1,3-diyl)bis(nitriloethylidyne)diphenol
• Formula: C19 H22 N2 O2
• Calculated formula: C19 H22 N2 O2
• SMILES: c1(ccccc1C(=N/CCC/N=C(C)/c1ccccc1O)/C)O
• Title of publication: 2,2'-[1,1'-(Propane-1,3-diyl)bis(nitriloethylidyne)]diphenol
• Authors of publication: Selvakumar, J.; Babu Varghese; Raghunathan, V. S.; Nagaraja, K. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1924 - o1925
• a: 12.4524 ± 0.0004 Å
• b: 15.3347 ± 0.0005 Å
• c: 8.8832 ± 0.0002 Å
• α: 90°
• β: 96.991 ± 0.002°
• γ: 90°
• Cell volume: 1683.67 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes