Information card for entry 7057392

Structure parameters

• Formula: C90 H76 Co2 N28 Na2 O14
• Calculated formula: C90 H76 Co2 N28 Na2 O14
• SMILES: C1(=O)c2cccc3C(=O)N4c5[nH]c6c(cccc6)[n]5[Na]56([n]78c(N9C(=[O][Na]%108([n]8c(N%11C(=O)c%12cccc%13C(=O)N(c%14[nH]c%15ccccc%15n%14)[Co]%14%15%11([n]%12%13)N(C(=O)c%11cccc(C(=[O]6)N%15c6[n]5%10c5ccccc5[nH]6)[n]%14%11)c5nc6ccccc6[nH]5)[nH]c5c8cccc5)[OH]C)c5cccc6C(=O)N(c8nc%10ccccc%10[nH]8)[Co]49(N1c1[nH]c4ccccc4n1)([n]23)[n]56)[nH]c1c7cccc1)[OH]C.CO.CO.CO.CO
• Title of publication: A metalloligand appended with benzimidazole rings: tetranuclear [CoZn3] and [CoCd3] complexes and their catalytic applications
• Authors of publication: Pandey, Saurabh; Bansal, Deepak; Gupta, Rajeev
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 12
• Pages of publication: 9847
• a: 14.717 ± 0.0008 Å
• b: 16.7634 ± 0.0011 Å
• c: 20.2352 ± 0.0014 Å
• α: 90°
• β: 119.615 ± 0.004°
• γ: 90°
• Cell volume: 4340 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.143
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No