Information card for entry 7206497

Structure parameters

• Chemical name: (N'-(4-methylbenzylidene)isonicotinohydrazide) . (3-hydroxybenzoic acid) . (H2O)
• Formula: C21 H21 N3 O5
• Calculated formula: C21 H21 N3 O5
• Title of publication: Covalent assistance in supramolecular synthesis: in situ modification and masking of the hydrogen bonding functionality of the supramolecular reagent isoniazid in co-crystals
• Authors of publication: Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5692
• a: 6.1506 ± 0.0005 Å
• b: 10.5426 ± 0.0006 Å
• c: 16.2041 ± 0.0012 Å
• α: 73.603 ± 0.006°
• β: 90.403 ± 0.006°
• γ: 79.32 ± 0.006°
• Cell volume: 988.57 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No