Information card for entry 7026907

Structure parameters

• Formula: C47 H62 N10 O6.33 Zn
• Calculated formula: C40 H48 N10 O4 Zn
• SMILES: [N]12=C(OC[C@@H]1C(C)C)N=C1N3[Zn]452([N]2[C@@H](C(C)C)COC=2N=C3c2ccccc12)[N]1[C@H](COC=1N=C1c2ccccc2C(N41)=NC1=[N]5[C@H](CO1)C(C)C)C(C)C
• Title of publication: Novel metal complexes containing a chiral trinitrogen isoindoline-based pincer ligand: in situ synthesis and structural characterization.
• Authors of publication: Cryder, Jessica L.; Killgore, Andrew J.; Moore, Curtis; Golen, James A.; Rheingold, Arnold L.; Daley, Christopher J. A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 44
• Pages of publication: 10671 - 10677
• a: 18.788 ± 0.005 Å
• b: 18.788 ± 0.005 Å
• c: 11.73 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3586 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No