Information card for entry 2242991

Structure parameters

• Chemical name: <i>trans</i>-Diaqua[3-(pyridin-3-ylmethyl)-1,3,5,8,12-pentaazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^12^]copper(II) isophthalate 0.9-hydrate
• Formula: C23 H37.8 Cu N6 O6.9
• Calculated formula: C23 H37.8 Cu N6 O6.9
• Title of publication: Crystal structures of <i>trans</i>-diaqua(3-<i>R</i>-1,3,5,8,12-pentaazacyclotetradecane)copper(II) isophthalate hydrates (<i>R</i> = benzyl or pyridin-3-ylmethyl)
• Authors of publication: Andriichuk, Irina L.; Tsymbal, Liudmyla V.; Arion, Vladimir B.; Lampeka, Yaroslaw D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 1015 - 1019
• a: 7.1955 ± 0.0003 Å
• b: 19.0463 ± 0.0008 Å
• c: 19.4426 ± 0.0008 Å
• α: 90°
• β: 94.276 ± 0.002°
• γ: 90°
• Cell volume: 2657.15 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0872
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes