Information card for entry 7027751

Structure parameters

• Chemical name: 10,16-dioxa-3,13,,23,29-tetraazatetraciclo[23.3.1.0^4,9^.0^17,22^] nonacosa-1(29),4(9),5,7,17,19,21,25,27-nonaene
• Formula: C23 H28 N4 O3
• Calculated formula: C23 H28 N4 O3
• SMILES: c12CNc3c(cccc3)OCCNCCOc3c(NCc(n1)ccc2)cccc3.O
• Title of publication: Zinc and cadmium complexes of an 18-membered N4O2 oxaaza-Schiff base macrocycle and the corresponding reduced form †
• Authors of publication: Adams, Harry; Bastida, Rufina; Fenton, David E.; Macías, Alejandro; Spey, Sharon E.; Valencia, Laura
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 4131
• a: 21.7074 ± 0.0003 Å
• b: 12.1388 ± 0.0002 Å
• c: 7.9913 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2105.72 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No