Information card for entry 7217037

Structure parameters

• Common name: 1,1,3-trichloro-1H-isoindole
• Formula: C8 H4 Cl3 N
• Calculated formula: C8 H4 Cl3 N
• SMILES: c12c(cccc1)C(N=C2Cl)(Cl)Cl
• Title of publication: Optimized synthesis and crystal growth by sublimation of 1,3,3-trichloroisoindolenines, key building blocks for crosswise phthalocyanines
• Authors of publication: Ayhan, Mehmet Menaf; Zorlu, Yunus; Gökdemir, Özlem; Gürek, Ayşe Gül; Dumoulin, Fabienne; Ahsen, Vefa; Hirel, Catherine
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 29
• Pages of publication: 6556
• a: 15.9288 ± 0.0003 Å
• b: 6.9261 ± 0.0002 Å
• c: 7.8324 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 864.11 ± 0.04 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No