Information card for entry 2210733

Structure parameters

• Chemical name: [7,16-Bis(benzyloxycarbonyl)-6,18,15,17- tetramethyldibenzo[b,i][1,4,8,11]tetraazacyclotetradecinato-κ^4^N]nickel(II)
• Formula: C38 H34 N4 Ni O4
• Calculated formula: C38 H34 N4 Ni O4
• SMILES: [Ni]123[N]4=C(C(=C(N1c1c([N]2=C(C(=C(N3c2c4cccc2)C)C(=O)OCc2ccccc2)C)cccc1)C)C(=O)OCc1ccccc1)C
• Title of publication: [7,16-Bis(benzyloxycarbonyl)-6,18,15,17-tetramethyldibenzo[<i>b</i>,<i>i</i>][1,4,8,11]tetraazacyclotetradecinato-κ^4^<i>N</i>]nickel(II)
• Authors of publication: Boyd, Peter D.W.; Challis, J.B.; Rickard, C.E.F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2732 - m2734
• a: 10.6079 ± 0.0002 Å
• b: 40.5916 ± 0.0002 Å
• c: 14.8774 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6406.08 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes