Information card for entry 2015487

Structure parameters

• Common name: AZO33
• Chemical name: 3,3'-[4-(4-nitrophenyldiazenyl)phenylimino]dipropionic acid
• Formula: C18 H18 N4 O6
• Calculated formula: C18 H18 N4 O6
• SMILES: O=C(O)CCN(CCC(=O)O)c1ccc(N=Nc2ccc(N(=O)=O)cc2)cc1
• Title of publication: Double-helix pattern in a model compound of non-linear optical polymers
• Authors of publication: Roberto Centore; Antonio Carella; Andrea Pugliese; Augusto Sirigu; Angela Tuzi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o531 - o533
• a: 43.062 ± 0.009 Å
• b: 6.877 ± 0.002 Å
• c: 11.979 ± 0.002 Å
• α: 90°
• β: 101.06 ± 0.02°
• γ: 90°
• Cell volume: 3481.5 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1996
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes