Information card for entry 1504789

Structure parameters

• Formula: C85 H105 N5 O6 Zn2
• Calculated formula: C85 H105 N5 O6 Zn2
• SMILES: [Zn]123([OH2])Oc4c(C=[N]3c3c([N]1=Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)cccc3)cc(cc4C(C)(C)C)C(C)(C)C.[N]12[Zn]3(Oc4c(C=2)cc(cc4C(C)(C)C)C(C)(C)C)([OH2])Oc2c(cc(cc2C=[N]3c2ccccc12)C(C)(C)C)C(C)(C)C.n1c2ccccc2cc2ccccc12
• Title of publication: Colorimetric discrimination between important alkaloid nuclei mediated by a bis-salphen chromophore.
• Authors of publication: Wezenberg, Sander J.; Escudero-Adán, Eduardo C; Benet-Buchholz, Jordi; Kleij, Arjan W.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 15
• Pages of publication: 3311 - 3314
• a: 11.607 ± 0.007 Å
• b: 25.129 ± 0.014 Å
• c: 26.947 ± 0.013 Å
• α: 90°
• β: 101.34 ± 0.03°
• γ: 90°
• Cell volume: 7706 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No