Information card for entry 2226005

Structure parameters

• Chemical name: 1-(Biphenyl-4-ylmethylidene)thiosemicarbazide monohydrate
• Formula: C14 H15 N3 O S
• Calculated formula: C14 H15 N3 O S
• SMILES: S=C(N/N=C/c1ccc(c2ccccc2)cc1)N.O
• Title of publication: 1-(Biphenyl-4-ylmethylidene)thiosemicarbazide monohydrate
• Authors of publication: Mendoza-Meroño, Rafael; Menéndez-Taboada, Laura; Fernández-Zapico, Eva; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1029
• a: 14.428 ± 0.005 Å
• b: 6.35 ± 0.005 Å
• c: 15.276 ± 0.004 Å
• α: 90°
• β: 99.75 ± 0.005°
• γ: 90°
• Cell volume: 1379.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes