Information card for entry 4349082

Structure parameters

• Formula: C33 H47 Br2 Cl N4 Ni2 O11
• Calculated formula: C33 H47 Br2 Cl N4 Ni2 O11
• SMILES: Brc1cc2c(O[Ni]345([O]=C(O[Ni]678([OH2])[OH]c9c(C[N]8(CC[N]7(C)C)Cc7cc(cc(c7[O]36)C[N]4(CC[N]5(C)C)C2)C)cc(Br)cc9)C)[OH2])cc1.Cl(=O)(=O)(=O)[O-]
• 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: 13.285 ± 0.005 Å
• b: 13.525 ± 0.005 Å
• c: 14.356 ± 0.005 Å
• α: 65.18 ± 0.005°
• β: 68.413 ± 0.005°
• γ: 78.514 ± 0.005°
• Cell volume: 2173.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No