Information card for entry 4076568

Structure parameters

• Formula: C30 H29 O P S2 Si2
• Calculated formula: C30 H29 O P S2 Si2
• SMILES: c1(cc2c(c3c(cc(s3)[Si](C)(C)C)P2(=O)c2ccc3ccc4cccc5ccc2c3c45)s1)[Si](C)(C)C
• Title of publication: Structure‒Property Studies of Bichromophoric, PAH-Functionalized Dithieno[3,2-b:2′,3′-d]phospholes
• Authors of publication: Chua, Chris Jansen; Ren, Yi; Baumgartner, Thomas
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2425
• a: 9.949 ± 0.0002 Å
• b: 11.736 ± 0.0003 Å
• c: 14.753 ± 0.0004 Å
• α: 71.303 ± 0.001°
• β: 74.483 ± 0.002°
• γ: 65.75 ± 0.002°
• Cell volume: 1469.18 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No