Information card for entry 4349080

Structure parameters

• Formula: C33 H50 Br2 Cl N4 Ni2 O11
• Calculated formula: C33 H50 Br2 Cl N4 Ni2 O11
• SMILES: Brc1ccc2O[Ni]34([OH]C)[O]5[Ni]67([OH2])([OH2])Oc8c(cc(Br)cc8)C[N]7(CC[N]6(C)C)Cc6cc(cc(c56)C[N]3(Cc2c1)CC[N]4(C)C)C.Cl(=O)(=O)(=O)[O-].OC
• Title of publication: A Bioinspired Dinickel(II) Hydrolase: Solvent Vapor-Induced Hydrolysis of Carboxyesters under Ambient Conditions.
• Authors of publication: Barman, Suman K.; Lloret, Francesc; Mukherjee, Rabindranath
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 24
• Pages of publication: 12696 - 12706
• a: 13.729 ± 0.005 Å
• b: 22.176 ± 0.005 Å
• c: 14.273 ± 0.005 Å
• α: 90 ± 0.005°
• β: 115.556 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3920 ± 2 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: 0.0478
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No