Information card for entry 4328449

Structure parameters

• Formula: C30 H16 Br Cl3 F5 P S2
• Calculated formula: C30 H16 Br Cl3 F5 P S2
• SMILES: c1cccc2c1c1c(c3c(c4c(cccc4)s3)[P+]1(c1ccccc1)Cc1c(c(c(c(c1F)F)F)F)F)s2.C(Cl)(Cl)Cl.[Br-]
• Title of publication: Structure-Property Studies Toward the Stimuli-Responsive Behavior of Benzyl-Phospholium Acenes
• Authors of publication: Yi Ren; Thomas Baumgartner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2669 - 2678
• a: 13.023 ± 0.0004 Å
• b: 13.924 ± 0.0005 Å
• c: 20.665 ± 0.0006 Å
• α: 90°
• β: 126.676 ± 0.002°
• γ: 90°
• Cell volume: 3005.38 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1122
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No