Information card for entry 4508130

Structure parameters

• Formula: C9 H5 Cl3 N2 O
• Calculated formula: C9 H5 Cl3 N2 O
• SMILES: ClC(Cl)(Cl)c1nc2ccccc2c(=O)[nH]1
• Title of publication: Intermolecular Interactions of Trichloromethyl Group in the Crystal State, the Case of 2-Trichloromethyl-3H-4-quinazoline Polymorphs and 1-Methyl-2-trichloroacetylpyrrole‒Hirshfeld Surface Analysis of Chlorine Halogen Bonding
• Authors of publication: Rybarczyk-Pirek, Agnieszka J.; Chęcińska, Lilianna; Małecka, Magdalena; Wojtulewski, Sławomir
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3913
• a: 9.961 ± 0.002 Å
• b: 10.44 ± 0.002 Å
• c: 11.012 ± 0.002 Å
• α: 97.45 ± 0.03°
• β: 103.8 ± 0.03°
• γ: 110.22 ± 0.03°
• Cell volume: 1014.9 ± 0.5 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: 0.0229
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No