Information card for entry 2009358

Structure parameters

• Chemical name: 2-pyridinecarboxaldehyde benzoyl hydrazone hydrate
• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: N(=C/c1ncccc1)\NC(=O)c1ccccc1.O
• Title of publication: The biologically active iron chelators 2-pyridylcarboxaldehyde isonicotinoylhydrazone, 2-pyridylcarboxaldehyde benzoylhydrazone monohydrate and 2-furaldehyde isonicotinoylhydrazone
• Authors of publication: Richardson, Des R.; Becker, Erika; Bernhardt, Paul V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2102 - 2105
• a: 7.1468 ± 0.0006 Å
• b: 11.994 ± 0.007 Å
• c: 29.493 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2528.1 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.058
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No