Information card for entry 2220728

Structure parameters

• Chemical name: 2-{1-[2-((2-Ammonioethyl){2-[1-(5-chloro-2- hydroxyphenyl)ethylideneamino]ethyl}amino)ethyliminio]ethyl}-4-chlorophenolate trifluoroacetate
• Formula: C24 H29 Cl2 F3 N4 O4
• Calculated formula: C24 H29 Cl2 F3 N4 O4
• SMILES: Clc1cc(c([O-])cc1)/C(=[NH+]/CCN(CC/N=C(c1cc(Cl)ccc1O)\C)CC[NH3+])C.[O-]C(=O)C(F)(F)F
• Title of publication: 2-{1-[2-((2-Ammonioethyl){2-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]ethyl}amino)ethyliminio]ethyl}-4-chlorophenolate trifluoroacetate
• Authors of publication: Lee, See Mun; Ali, Hapipah Mohd.; Lo, Kong Mun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o410
• a: 10.1041 ± 0.0002 Å
• b: 10.6788 ± 0.0002 Å
• c: 12.5241 ± 0.0003 Å
• α: 88.386 ± 0.001°
• β: 70.743 ± 0.001°
• γ: 81.234 ± 0.002°
• Cell volume: 1260.48 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes