Information card for entry 7234602

Structure parameters

• Formula: C16 H11 Cl2 I N
• Calculated formula: C16 H11 Cl2 I N
• Title of publication: Regioselective [2 + 2] cycloaddition reaction within a pair of polymorphic co-crystals based upon halogen bonding interactions
• Authors of publication: Bosch, Eric; Kruse, Samantha J.; Reinheimer, Eric W.; Rath, Nigam P.; Groeneman, Ryan H.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 43
• Pages of publication: 6671
• a: 5.6832 ± 0.0002 Å
• b: 11.0865 ± 0.0004 Å
• c: 12.2076 ± 0.0005 Å
• α: 82.9822 ± 0.0014°
• β: 82.3948 ± 0.0012°
• γ: 77.3857 ± 0.0012°
• Cell volume: 740.53 ± 0.05 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: 0.0162
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No