Information card for entry 2011853

Structure parameters

• Chemical name: (1,4,8,11-tetraazacyclotetradecane-2,9-dione-κ^4^N)nickel(II) dihydrate
• Formula: C10 H22 N4 Ni O4
• Calculated formula: C10 H22 N4 Ni O4
• SMILES: C1N2C(=O)CC[NH]3[Ni]42N(CC3)C(=O)CC[NH]4C1.O.O
• Title of publication: <i>trans</i>-Dioxocyclam (1,4,8,11-tetraazacyclotetradecane-2,9-dione) dihydrate and its Ni^II^ complex
• Authors of publication: Hubin, Timothy J.; Tyryshkin, Nickolay; Alcock, Nathaniel W.; Busch, Daryle H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 359 - 362
• a: 20.861 ± 0.003 Å
• b: 7.3385 ± 0.001 Å
• c: 9.613 ± 0.0013 Å
• α: 90°
• β: 112.205 ± 0.002°
• γ: 90°
• Cell volume: 1362.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes