Information card for entry 7234605

Structure parameters

• Formula: C16 H11 Cl2 I N
• Calculated formula: C16.092 H11.092 Cl1.954 I1.023 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: 10.9007 ± 0.0003 Å
• b: 16.4319 ± 0.0004 Å
• c: 8.6457 ± 0.0002 Å
• α: 90°
• β: 96.2379 ± 0.001°
• γ: 90°
• Cell volume: 1539.44 ± 0.07 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No