Information card for entry 7202522

Structure parameters

• Formula: C37 H34 Cl3 N3 O4
• Calculated formula: C37 H34 Cl3 N3 O4
• SMILES: Oc1c2cc(N=Nc3cccnc3)cc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)C2.C(Cl)(Cl)Cl
• Title of publication: Conformational morphosis in azocalix[4]arenes
• Authors of publication: Chawla, Har Mohindra; Hundal, Geeta; Singh, Suneel Pratap; Upreti, Shailesh
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 119
• a: 10.239 ± 0.003 Å
• b: 12.349 ± 0.003 Å
• c: 13.888 ± 0.003 Å
• α: 96.859 ± 0.004°
• β: 93.214 ± 0.004°
• γ: 99.553 ± 0.004°
• Cell volume: 1714.1 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No