Information card for entry 4517780

Structure parameters

• Formula: C32 H32 Cl4 N12 Ni2 O12
• Calculated formula: C32 H32 Cl4 N12 Ni2 O12
• SMILES: [Ni]12345[n]6ccccc6C=[N]1NC(=[O]4)CCC1N[N]4[Ni]67([n]8c(C=4)cccc8)([N](NC(=[O]7)CCC(N[N]3=Cc3[n]2cccc3)=[O]5)=Cc2[n]6cccc2)[O]=1.[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O
• Title of publication: Catalytic Conversion of Carbon Dioxide Using Binuclear Double-Stranded Helicates: Cyclic Carbonate from Epoxides and Diol
• Authors of publication: Arunachalam, Rajendran; Chinnaraja, Eswaran; Subramanian, Saravanan; Suresh, Eringathodi; Subramanian, Palani S.
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 25
• Pages of publication: 14890 - 14899
• a: 12.4492 ± 0.0011 Å
• b: 12.9077 ± 0.0012 Å
• c: 16.7609 ± 0.0015 Å
• α: 93.584 ± 0.002°
• β: 93.336 ± 0.002°
• γ: 116.209 ± 0.001°
• Cell volume: 2400.6 ± 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: 0.0966
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No