Information card for entry 2203766

Structure parameters

• Chemical name: [3,6,9,12,23-Pentaazatetracyclo[22.4.0.0^2,6^.0^14,19^]octacosa- 1(28),12,14,16,18,24,26-heptaene-21,22-dione(2-)- κ^5^N^6^,N^9^,N^12^,N^20^,N^23^]copper(II)
• Formula: C22 H24 Cu N6 O2
• Calculated formula: C22 H24 Cu N6 O2
• SMILES: [Cu]1234N5C(=O)C(=O)N1c1ccccc1C1[N]2(CCN1)CC[NH]3CC[N]4=Cc1ccccc51
• Title of publication: [3,6,9,12,23-Pentaazatetracyclo[22.4.0.0^2,6^.0^14,19^]octacosa-1(28),12,14,16,18,24,26-heptaene-21,22-dione(2‒)-κ^5^<i>N</i>^6^,<i>N</i>^9^,<i>N</i>^12^,<i>N</i>^20^,<i>N</i>^23^]copper(II)
• Authors of publication: Ya-Qiu Sun; Wen Dong; Guang-Ming Yang; Dai-Zheng Liao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m848 - m849
• a: 13.178 ± 0.007 Å
• b: 11.587 ± 0.006 Å
• c: 14.516 ± 0.007 Å
• α: 90°
• β: 112.949 ± 0.008°
• γ: 90°
• Cell volume: 2041.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes