Information card for entry 1511800

Structure parameters

• Formula: C12 H7 O P S3
• Calculated formula: C12 H7 O P S3
• SMILES: c1cc2c(c3c(ccs3)P2(=O)c2cccs2)s1
• Title of publication: Molecular Engineering of the Physical Properties of Highly Luminescent π-Conjugated Phospholes
• Authors of publication: Ren, Yi; Biegger, Felix; Baumgartner, Thomas
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 9
• Pages of publication: 4748
• a: 10.076 ± 0.0004 Å
• b: 8.291 ± 0.0004 Å
• c: 14.934 ± 0.0004 Å
• α: 90°
• β: 99.516 ± 0.002°
• γ: 90°
• Cell volume: 1230.42 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No