Information card for entry 7217038

Structure parameters

• Common name: 1,1,3,4,5,6,7-heptachloro-1H-isoindole
• Formula: C8 H2 Cl5 N
• Calculated formula: C8 H2 Cl5 N
• SMILES: c12c(cc(Cl)c(c2)Cl)C(N=C1Cl)(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: 7.8916 ± 0.0007 Å
• b: 7.1079 ± 0.0007 Å
• c: 9.4988 ± 0.0011 Å
• α: 90°
• β: 97.514 ± 0.007°
• γ: 90°
• Cell volume: 528.24 ± 0.09 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No