Information card for entry 2224510

Structure parameters

• Chemical name: [4-Carboxyimidazole-5-carboxylato(2-)- κ^2^<i>N</i>^1^,<i>O</i>^5^](5,5,7,12,12,14-hexamethyl-1,4,8,11- tetraazacyclotetradecane- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) monohydrate
• Formula: C21 H40 N6 Ni O5
• Calculated formula: C21 H40 N6 Ni O5
• Title of publication: [4-Carboxyimidazole-5-carboxylato(2‒)-κ^2^<i>N</i>^1^,<i>O</i>^5^](5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) monohydrate
• Authors of publication: Ou, Guang-Chuan; Zhou, Qiang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m1556
• a: 10.407 ± 0.0008 Å
• b: 12.7806 ± 0.001 Å
• c: 19.0947 ± 0.0014 Å
• α: 90°
• β: 103.675 ± 0.001°
• γ: 90°
• Cell volume: 2467.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0896
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes