Information card for entry 7247914

Structure parameters

• Common name: C6Ph6
• Chemical name: Hexaphenylbenzene
• Formula: C42 H30
• Calculated formula: C42 H30
• SMILES: c1(ccccc1)c1c(c(c2ccccc2)c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: The crystal structure of hexaphenylbenzene under high hydrostatic pressure
• Authors of publication: Turner, Gemma F.; Stapleton, Nicholas; Brookes, James; Spagnoli, Dino; Sussardi, Alif N.; Jones, Anita C.; McGonigal, Paul R.; Moggach, Stephen A.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 459 - 467
• a: 12.179 ± 0.0017 Å
• b: 11.8019 ± 0.0017 Å
• c: 20.61 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2962 ± 4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Cell measurement pressure: 220000 kPa
• Ambient diffracton pressure: 220000 kPa
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1709
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.3033
• Weighted residual factors for all reflections included in the refinement: 0.3662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.358
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No