Information card for entry 7217885

Structure parameters

• Common name: trichloro-4-phenylamino-3-buten-2-one
• Chemical name: (E)-1,1,1-trichloro-4-phenylamino-3-buten-2-one
• Formula: C10 H8 Cl3 N O
• Calculated formula: C10 H8 Cl3 N O
• SMILES: ClC(Cl)(Cl)/C([O-])=C/C=[NH+]/c1ccccc1
• Title of publication: Energetic and Topological Approach for Characterization of Supramolecular Clusters in Organic Crystals
• Authors of publication: Frizzo, Clarissa Piccinin; Martins, Marcos A. P.; Tier, Aniele; Gindri, Izabelle M.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Anna C. L.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 11.3649 ± 0.0003 Å
• b: 6.0949 ± 0.0002 Å
• c: 16.6562 ± 0.0005 Å
• α: 90°
• β: 100.811 ± 0.002°
• γ: 90°
• Cell volume: 1133.26 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No