Information card for entry 4505540

Structure parameters

• Formula: C30 H12 B F5 N6 O
• Calculated formula: C30 H12 B F5 N6 O
• SMILES: Fc1c(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)c(F)c(F)c(F)c1F
• Title of publication: Charge Carrier Mobility in Fluorinated Phenoxy Boron Subphthalocyanines: Role of Solid State Packing
• Authors of publication: Castrucci, Jeffrey S.; Helander, Michael G.; Morse, Graham E.; Lu, Zheng-Hong; Yip, Christopher M.; Bender, Timothy P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1095
• a: 14.2834 ± 0.0006 Å
• b: 11.3575 ± 0.0002 Å
• c: 15.1707 ± 0.0007 Å
• α: 90°
• β: 99.733 ± 0.0015°
• γ: 90°
• Cell volume: 2425.62 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No