Information card for entry 7209613

Structure parameters

• Common name: (2-Iodophenolato)(subphthalocyaninato)boron
• Chemical name: (2-Iodophenolato)(subphthalocyaninato)boron
• Formula: C33 H19 B I N6 O
• Calculated formula: C33 H19 B I N6 O
• Title of publication: Halogen bonds can direct the solid state arrangement of phenoxy‒boron subphthalocyanines
• Authors of publication: Virdo, Jessica D.; Kawar, Yazan H.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3187
• a: 10.1641 ± 0.0003 Å
• b: 13.89 ± 0.0004 Å
• c: 19.3994 ± 0.0006 Å
• α: 90°
• β: 97.604 ± 0.0016°
• γ: 90°
• Cell volume: 2714.71 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No