Information card for entry 2229397

Structure parameters

• Chemical name: 2-{[2-(bis{2-[({2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl}methylidene)\ amino]ethyl}amino)ethyl]azaniumylidenemethyl}-4-[(4-methoxyphenyl)diazenyl]\ phenolate
• Formula: C48 H48 N10 O6
• Calculated formula: C48 H48 N10 O6
• SMILES: Oc1c(/C=N/CCN(CCNC=c2cc(N=Nc3ccc(OC)cc3)ccc2=O)CC/N=C/c2cc(N=Nc3ccc(OC)cc3)ccc2O)cc(N=Nc2ccc(OC)cc2)cc1
• Title of publication: Zwitterionic form of tris({[5-(4-methoxyphenylazo)salicylidene]amino}ethyl)amine
• Authors of publication: Salehzadeh, Sadegh; Mahdavian, Mahsa; Khalaj, Mehdi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o606
• a: 10.5613 ± 0.0009 Å
• b: 12.1234 ± 0.0005 Å
• c: 17.2107 ± 0.0009 Å
• α: 86.418 ± 0.003°
• β: 89.308 ± 0.002°
• γ: 88.084 ± 0.003°
• Cell volume: 2198 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1862
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes