Information card for entry 4084068

Structure parameters

• Common name: 1a
• Formula: C34 H34 N2 P2
• Calculated formula: C34 H34 N2 P2
• SMILES: P1(c2c(C=N[C@@H]3[C@@H](N=Cc4c(P(CC1)c1ccccc1)cccc4)CCCC3)cccc2)c1ccccc1
• 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: 8.516 ± 0.0009 Å
• b: 12.3755 ± 0.0014 Å
• c: 27.166 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2863 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No