Information card for entry 7211565

Structure parameters

• Common name: 4-cyanobenzohydrazide
• Chemical name: 4-cyanobenzohydrazide
• Formula: C8 H7 N3 O
• Calculated formula: C8 H7 N3 O
• SMILES: C(=O)(c1ccc(cc1)C#N)NN
• Title of publication: Competitive H-bonding synthons in organic hydrazides
• Authors of publication: Centore, Roberto; Carella, Antonio; Tuzi, Angela; Capobianco, Amedeo; Peluso, Andrea
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1186
• a: 15.93 ± 0.01 Å
• b: 3.816 ± 0.003 Å
• c: 12.689 ± 0.009 Å
• α: 90°
• β: 97.11 ± 0.07°
• γ: 90°
• Cell volume: 765.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No