Information card for entry 7007712

Structure parameters

• Formula: C28 H33 Br N2 O P
• Calculated formula: C28 H33 Br N2 O P
• SMILES: [Br-].P(c1c([NH+](C)C)c2c(N(C)C)cccc2cc1)(c1ccccc1)c1ccccc1.OCC
• Title of publication: Proton sponge phosphines: electrospray-active ligands.
• Authors of publication: Farrer, Nicola J.; McDonald, Robert; McIndoe, J. Scott
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 38
• Pages of publication: 4570 - 4579
• a: 16.0283 ± 0.0003 Å
• b: 7.1814 ± 0.0001 Å
• c: 22.538 ± 0.0006 Å
• α: 90°
• β: 98.963 ± 0.001°
• γ: 90°
• Cell volume: 2562.57 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No