Information card for entry 4322392

Structure parameters

• Common name: Zn(OEBSMe)
• Formula: C36 H46 N4 O S Zn
• Calculated formula: C36 H46 N4 O S Zn
• SMILES: [Zn]123[n]4c(SC)c(c(c4=Cc4n1c(c(c4CC)CC)C=c1[n]2c(c(c1CC)CC)C=C1N3C(=O)C(=C1CC)CC)CC)CC
• Title of publication: Reactivity of the Verdoheme Analogues. Opening of the Planar Macrocycle by Amide and Thiolate Nucleophiles To Form Helical Complexes
• Authors of publication: James A. Johnson; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5379 - 5383
• a: 14.134 ± 0.003 Å
• b: 16.819 ± 0.004 Å
• c: 14.848 ± 0.003 Å
• α: 90°
• β: 107.85 ± 0.02°
• γ: 90°
• Cell volume: 3359.8 ± 1.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.1891
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.2407
• Weighted residual factors for all reflections included in the refinement: 0.2866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No