Information card for entry 4328452

Structure parameters

• Formula: C29 H20 Br P S2
• Calculated formula: C29 H20 Br P S2
• SMILES: c1cccc2c1c1c(c3c(c4c(cccc4)s3)[P+]1(c1ccccc1)Cc1ccccc1)s2.[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: 25.007 ± 0.0007 Å
• b: 9.949 ± 0.0003 Å
• c: 19.579 ± 0.0006 Å
• α: 90°
• β: 93.64 ± 0.002°
• γ: 90°
• Cell volume: 4861.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No