Information card for entry 4023534

Structure parameters

• Common name: Br(C14H8)(iPr2P=S)
• Chemical name: 9-Brom-10-diisopropylthiophosphorylanthracene
• Formula: C20 H22 Br P S
• Calculated formula: C20 H22 Br P S
• SMILES: Brc1c2ccccc2c(c2ccccc12)P(C(C)C)(C(C)C)=S
• Title of publication: Structural and Variable-Temperature NMR Studies of 9-Diisopropylphosphanylanthracenes and 9,10-Bis(diisopropylphosphanyl)anthracenes and Their Oxidation Products
• Authors of publication: Gerald Schwab; Daniel Stern; Dietmar Stalke
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5242 - 5247
• a: 22.5951 ± 0.0012 Å
• b: 11.0527 ± 0.0006 Å
• c: 14.5479 ± 0.0008 Å
• α: 90°
• β: 93.023 ± 0.001°
• γ: 90°
• Cell volume: 3628.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0257
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No