Information card for entry 2022124

Structure parameters

• Common name: 1
• Chemical name: 1-(Chloromethyl)-3-nitrobenzene
• Formula: C7 H6 Cl N O2
• Calculated formula: C7 H6 Cl N O2
• SMILES: ClCc1cc(N(=O)=O)ccc1
• Title of publication: Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br)
• Authors of publication: Mroz, Damian; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• a: 11.785 ± 0.004 Å
• b: 4.469 ± 0.0009 Å
• c: 15.004 ± 0.004 Å
• α: 90°
• β: 112.537 ± 0.006°
• γ: 90°
• Cell volume: 729.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0453
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.61992 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes