Information card for entry 7243367

Structure parameters

• Formula: C43 H53 N5 Ni2 O10 S
• Calculated formula: C43 H53 N5 Ni2 O10 S
• SMILES: [Ni]123Oc4c(cccc4C=[N]1CC(C)(C)C[N]2=Cc1cccc(c1O3)OC)OC.[Ni]123(N=C=S)(Oc4c(cccc4C=[N]1CC(C)(C)C[N]2=Cc1cccc(c1O3)OC)OC)[OH2].[OH3+]
• Title of publication: Theoretical insights on the encapsulated hydronium ion mediated supramolecular assembly of nickel(ii) Schiff base complexes: strong hydrogen bonding interaction due to charge transfer from the lone pair of oxygen to the antibonding orbital of the O–H bond
• Authors of publication: Roy, Sourav; Sutradhar, Dipankar; Drew, Michael G. B.; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 38
• Pages of publication: 6724 - 6735
• a: 12.2879 ± 0.0011 Å
• b: 13.4691 ± 0.0013 Å
• c: 15.8572 ± 0.0015 Å
• α: 67.268 ± 0.009°
• β: 89.258 ± 0.008°
• γ: 63.953 ± 0.009°
• Cell volume: 2135.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1468
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No