Information card for entry 7018880

Structure parameters

• Formula: C21 H16 Br N2 P Se
• Calculated formula: C21 H16 Br N2 P Se
• SMILES: c1(n(ccn1)c1ccc(cc1)Br)P(c1ccccc1)(c1ccccc1)=[Se]
• Title of publication: Phosphino imidazoles and imidazolium salts for Suzuki C-C coupling reactions.
• Authors of publication: Milde, Bianca; Schaarschmidt, Dieter; Rüffer, Tobias; Lang, Heinrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 5377 - 5390
• a: 14.6515 ± 0.0002 Å
• b: 6.8612 ± 0.0001 Å
• c: 19.3482 ± 0.0003 Å
• α: 90°
• β: 96.639 ± 0.002°
• γ: 90°
• Cell volume: 1931.97 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No