Information card for entry 7128626

Structure parameters

• Common name: co-crystal 2
• Formula: C30 H14 F6 I3 N O P
• Calculated formula: C30 H14 F6 I3 N O P
• Title of publication: Controlling the molecular arrangement of racemates through weak interactions: the synergy between π-interactions and halogen bonds.
• Authors of publication: Romero-Nieto, Carlos; de Cózar, A; Regulska, Elzbieta; Mullenix, John B.; Rominger, Frank; Hindenberg, Philip
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 60
• Pages of publication: 7366 - 7369
• a: 8.9001 ± 0.0006 Å
• b: 13.1997 ± 0.0009 Å
• c: 13.3554 ± 0.0009 Å
• α: 99.4474 ± 0.0009°
• β: 97.4134 ± 0.001°
• γ: 105.281 ± 0.0009°
• Cell volume: 1468.3 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No