Information card for entry 2229826

Structure parameters

• Chemical name: <i>N</i>'-[1-(2,4-Dioxo-3,4-dihydro-2<i>H</i>-1-benzopyran-3- ylidene)ethyl]thiophene-2-carbohydrazide
• Formula: C16 H12 N2 O4 S
• Calculated formula: C16 H12 N2 O4 S
• SMILES: s1cccc1C(=O)NNC(=C1\C(=O)Oc2ccccc2C1=O)\C
• Title of publication: <i>N</i>'-[1-(2,4-Dioxo-3,4-dihydro-2<i>H</i>-1-benzopyran-3-ylidene)ethyl]thiophene-2-carbohydrazide
• Authors of publication: Helliwell, Madeleine; Nasiopoulou, Despina A.; Harris, Philip A.; Kotali, Antigoni; Joule, John A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o1014
• a: 4.8631 ± 0.0011 Å
• b: 11.833 ± 0.003 Å
• c: 13.296 ± 0.003 Å
• α: 107.106 ± 0.005°
• β: 100.376 ± 0.004°
• γ: 97.553 ± 0.004°
• Cell volume: 705.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes