Information card for entry 2232917

Structure parameters

• Chemical name: 1-[((<i>E</i>)-{2-[(2-Nitrobenzyl)(2-{[(<i>E</i>)-(2-oxidonaphthalen-1- yl)methylidene]azaniumyl}ethyl)amino]ethyl}azaniumylidene)methyl]naphthalen-2- olate monohydrate
• Formula: C33 H32 N4 O5
• Calculated formula: C33 H32 N4 O5
• SMILES: N(C=C1c2ccccc2C=CC1=O)CCN(CCNC=C1c2c(cccc2)C=CC1=O)Cc1ccccc1N(=O)=O.O
• Title of publication: 1-[((<i>E</i>)-{2-[(2-Nitrobenzyl)(2-{[(<i>E</i>)-(2-oxidonaphthalen-1-yl)methylidene]azaniumyl}ethyl)amino]ethyl}azaniumylidene)methyl]naphthalen-2-olate monohydrate
• Authors of publication: Menati, Saeid; Amiri Rudbari, Hadi; Azadbakht, Reza; Bruno, Giuseppe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3321
• a: 13.8808 ± 0.0006 Å
• b: 14.8951 ± 0.0008 Å
• c: 14.7517 ± 0.0008 Å
• α: 90°
• β: 111.754 ± 0.002°
• γ: 90°
• Cell volume: 2832.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes