Information card for entry 2226807

Structure parameters

• Chemical name: (1,4,7,10-Tetraazacyclododecane- κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^,<i>N</i>^10^)(tetraoxidomolybdato- κ<i>O</i>)copper(II) monohydrate
• Formula: C8 H22 Cu Mo N4 O5
• Calculated formula: C8 H22 Cu Mo N4 O5
• SMILES: C1C[NH]2CC[NH]3CC[NH]4CC[NH]1[Cu]234O[Mo](=O)(=O)[O-].O
• Title of publication: (1,4,7,10-Tetraazacyclododecane-κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^,<i>N</i>^10^)(tetraoxidomolybdato-κ<i>O</i>)copper(II) monohydrate
• Authors of publication: Rohde, Dorothea; Merzweiler, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m894
• a: 8.6985 ± 0.0006 Å
• b: 8.9784 ± 0.0006 Å
• c: 9.0055 ± 0.0006 Å
• α: 90.358 ± 0.006°
• β: 91.949 ± 0.006°
• γ: 100.742 ± 0.005°
• Cell volume: 690.54 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes