Information card for entry 4084070

Structure parameters

• Common name: compound 4
• Formula: C23 H29 B N O2 P
• Calculated formula: C23 H29 B N O2 P
• SMILES: [P@](N(C)[C@@H](C)[C@H](O)c1ccccc1)(c1c(cccc1)CO)(c1ccccc1)[BH3]
• Title of publication: Chiral Macrocyclic N2P2Ligands and Iron(II): A Marriage of Interest
• Authors of publication: Bigler, Raphael; Otth, Elisabeth; Mezzetti, Antonio
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 4086
• a: 9.087 ± 0.003 Å
• b: 13.838 ± 0.004 Å
• c: 9.412 ± 0.003 Å
• α: 90°
• β: 116.876 ± 0.004°
• γ: 90°
• Cell volume: 1055.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No