Information card for entry 7241951

Structure parameters

• Formula: C12 H8 Cl5 N O
• Calculated formula: C12 H8 Cl5 N O
• SMILES: Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.n1ccc(cc1)C
• Title of publication: Suppression of isotopic polymorphism
• Authors of publication: Funnell, Nicholas P.; Allan, David R.; Maloney, Andrew G. P.; Smith, Ronald I.; Wilson, Cameron J. G.; Parsons, Simon
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 4
• Pages of publication: 769 - 776
• a: 7.0456 ± 0.00003 Å
• b: 8.1741 ± 0.00007 Å
• c: 12.2122 ± 0.00006 Å
• α: 101.337 ± 0.011°
• β: 114.199 ± 0.007°
• γ: 104.453 ± 0.008°
• Cell volume: 584.57 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Cell measurement pressure: 3.75 kPa
• 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: 0.1313
• Residual factor for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections: 0.4079
• Weighted residual factors for significantly intense reflections: 0.3895
• Weighted residual factors for all reflections included in the refinement: 0.4079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9401
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No