Information card for entry 1556383

Structure parameters

• Formula: C99 H102 N9 O6 P Zn3
• Calculated formula: C99 H102 N9 O6 P Zn3
• SMILES: c1(ccc[n](c1)[Zn]123[N](c4c(cccc4)[N]1=Cc1c(O3)c(ccc1)C(C)(C)C)=Cc1cccc(c1O2)C(C)(C)C)P(c1ccc[n](c1)[Zn]123[N](c4c(cccc4)[N]1=Cc1c(O3)c(ccc1)C(C)(C)C)=Cc1cccc(c1O2)C(C)(C)C)c1ccc[n](c1)[Zn]123[N](c4c(cccc4)[N]1=Cc1c(O3)c(ccc1)C(C)(C)C)=Cc1cccc(c1O2)C(C)(C)C
• Title of publication: Conformational studies of ligand-template assemblies and the consequences for encapsulation of rhodium complexes and hydroformylation catalysis
• Authors of publication: Jacobs, Ivo; van Duin, Adri C. T.; Kleij, Arjan W.; Kuil, Mark; Tooke, Duncan M.; Spek, Anthony L.; Reek, Joost N. H.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1955
• a: 20.8644 ± 0.0004 Å
• b: 20.8644 ± 0.0004 Å
• c: 52.9489 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19961.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No