Information card for entry 2234649

Structure parameters

• Chemical name: 4-Methylbenzoic acid‒<i>N</i>'-[(<i>E</i>)-4-methylbenzylidene]pyridine-4-carbohydrazide‒ water (1/1/1)
• Formula: C22 H23 N3 O4
• Calculated formula: C22 H23 N3 O4
• SMILES: O.O=C(N/N=C/c1ccc(cc1)C)c1ccncc1.O=C(O)c1ccc(C)cc1
• Title of publication: 4-Methylbenzoic acid‒<i>N</i>'-[(<i>E</i>)-4-methylbenzylidene]pyridine-4-carbohydrazide‒water (1/1/1)
• Authors of publication: Fun, Hoong-Kun; Ooi, Chin Wei; Shetty, Divya N.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1492
• a: 7.3199 ± 0.0004 Å
• b: 11.6311 ± 0.0006 Å
• c: 45.875 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3905.7 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes