Information card for entry 7240813

Structure parameters

• Chemical name: 2-Chloro-4-nitroaniline
• Formula: C6 H5 Cl N2 O2
• Calculated formula: C6 H5 Cl N2 O2
• Title of publication: Revisiting 2-chloro-4-nitroaniline: analysis of intricate supramolecular ordering of a triclinic polymorph featuring high Z value and strong second harmonic generation
• Authors of publication: Medviediev, Volodymyr; Shishkina, Svitlana V.; Ribalka, Andrii; Zaręba, Jan Kazimierz; Drozd, Marek; Daszkiewicz, Marek
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 3.7755 ± 0.00019 Å
• b: 13.5798 ± 0.0007 Å
• c: 28.5543 ± 0.0014 Å
• α: 89.503 ± 0.004°
• β: 88.612 ± 0.004°
• γ: 86.402 ± 0.004°
• Cell volume: 1460.64 ± 0.13 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No