Information card for entry 7014150

Structure parameters

• Formula: C28 H41 Cl N6 O5 Zn
• Calculated formula: C28 H41 Cl N6 O5 Zn
• SMILES: [Zn]123(O)[N](Cc4[n]1c(ccc4)NCC(C)(C)C)(Cc1[n]2c(ccc1)NCC(C)(C)C)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Quantifying the relative contribution of hydrogen bonding and hydrophobic environments, and coordinating groups, in the zinc(II)-water acidity by synthetic modelling chemistry.
• Authors of publication: Mareque-Rivas, Juan C; Prabaharan, Ravi; Parsons, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 10
• Pages of publication: 1648 - 1655
• a: 10.8094 ± 0.0008 Å
• b: 16.4797 ± 0.0012 Å
• c: 18.1913 ± 0.0013 Å
• α: 90°
• β: 107.031 ± 0.001°
• γ: 90°
• Cell volume: 3098.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1003
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No