Information card for entry 4309746

Structure parameters

• Formula: C40 H41 B Cl N7 O5 Zn
• Calculated formula: C40 H41 B Cl N7 O5 Zn
• SMILES: c1c(cccc1)c1[n]2[Zn]3([n]4n(c(cc4c4ccccc4)C)[BH](n2c(c1)C)n1[n]3c(cc1C)c1ccccc1)Oc2ccccc2C=[NH+]CCC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Structural and Spectroscopic Study of Reactions between Chelating Zinc-Binding Groups and Mimics of the Matrix Metalloproteinase and Disintegrin Metalloprotease Catalytic Sites: The Coordination Chemistry of Metalloprotease Inhibition
• Authors of publication: Hongshan He; David T. Puerta; Seth M. Cohen; Kenton R. Rodgers
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7431 - 7442
• a: 15.2835 ± 0.0015 Å
• b: 11.7403 ± 0.0012 Å
• c: 21.487 ± 0.002 Å
• α: 90°
• β: 101.066 ± 0.002°
• γ: 90°
• Cell volume: 3783.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No