Information card for entry 2205484

Structure parameters

• Chemical name: 2-{(E)-3-[(E)-4-chlorophenylimino]-4-hydroxyphenyldiazenyl}benzoic acid hemihydrate
• Formula: C20 H15 Cl N3 O3.5
• Calculated formula: C20 H15 Cl N3 O3.5
• SMILES: Clc1ccc(\N=C/c2c(O)ccc(N=Nc3c(C(=O)O)cccc3)c2)cc1.O
• Title of publication: A quasi-planar polyaromatic compound containing an azo and a Schiff base linkage
• Authors of publication: Butcher, Ray J.; Basu Baul, Tushar S.; Singh, Keisham Surjit; Smith, Frank E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1007 - o1009
• a: 13.2451 ± 0.0019 Å
• b: 21.668 ± 0.004 Å
• c: 12.664 ± 0.002 Å
• α: 90°
• β: 91.69 ± 0.02°
• γ: 90°
• Cell volume: 3632.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1404
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes