Information card for entry 4349081

Structure parameters

• Formula: C78 H112 Br4 Cl2 N8 Ni5 O28
• Calculated formula: C78 H112 Br4 Cl2 N8 Ni5 O28
• SMILES: c12C[N]3(Cc4c([O]5[Ni]6783OC(=[O][Ni]39%10([N](Cc(c2[O]79)cc(C)c1)(Cc1c([OH]%10)ccc(Br)c1)CC[N]3(C)C)[OH]8[Ni]125(OC(=[O]6)C)[O]3[Ni]567([N](Cc8cc(C)cc9c8[O]5[Ni]58([N](C9)(Cc9c([OH]8)ccc(Br)c9)CC[N]5(C)C)([OH]16)[O]=C(C)O7)(Cc1c3ccc(Br)c1)CC[NH](C)C)[O]=C(C)O2)C)ccc(Br)c4)CC[NH](C)C.Cl(=O)(=O)(=O)[O-].CCOC(=O)C.O(C(=O)C)CC.O=Cl(=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: 11.2988 ± 0.0006 Å
• b: 13.0277 ± 0.0007 Å
• c: 16.8757 ± 0.0009 Å
• α: 73.703 ± 0.002°
• β: 75.056 ± 0.001°
• γ: 82.898 ± 0.001°
• Cell volume: 2300.1 ± 0.2 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: 0.0692
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No