Information card for entry 4322393

Structure parameters

• Common name: Zn(OEBNMe~2~)
• Formula: C37 H49 N5 O Zn
• Calculated formula: C37 H49 N5 O Zn
• SMILES: [Zn]123[n]4c(N(C)C)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: 9.8828 ± 0.0008 Å
• b: 13.846 ± 0.002 Å
• c: 14.054 ± 0.002 Å
• α: 112.692 ± 0.01°
• β: 95.451 ± 0.009°
• γ: 105.076 ± 0.01°
• Cell volume: 1671.5 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No