Information card for entry 4326355

Structure parameters

• Formula: C7 H6 Cl N O2
• Calculated formula: C7 H6 Cl N O2
• SMILES: ClCc1c(N(=O)=O)cccc1
• Title of publication: Tetrylenes Chelated by Hybrid Amido-Amino Ligand: Derivatives of 2-[(N,N-Dimethylamino)methyl]aniline
• Authors of publication: Hana Vaňkátová; Lies Broeckaert; Frank De Proft; Roman Olejník; Jan Turek; Zdeňka Padělková; Aleš Růžička
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9454 - 9464
• a: 8.0329 ± 0.0006 Å
• b: 8.3901 ± 0.0009 Å
• c: 12.352 ± 0.0007 Å
• α: 90°
• β: 118.809 ± 0.006°
• γ: 90°
• Cell volume: 729.45 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0487
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No