Information card for entry 2235942

Structure parameters

• Chemical name: Diaqua[(1<i>R</i>,2<i>S</i>,4<i>R</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-2,9- dimethyl-1,4,8,11-tetraazacyclotetradecane]nickel(II) dichloride dihydrate
• Formula: C12 H36 Cl2 N4 Ni O4
• Calculated formula: C12 H36 Cl2 N4 Ni O4
• SMILES: [Cl-].[Cl-].[Ni]123([OH2])([OH2])[NH]4CCC[NH]1[C@H](C[NH]2CCC[NH]3[C@H](C4)C)C.O.O
• Title of publication: Diaqua[(1<i>R</i>,2<i>S</i>,4<i>R</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-2,9-dimethyl-1,4,8,11-tetraazacyclotetradecane]nickel(II) dichloride dihydrate
• Authors of publication: Townsend, James Alan; Desper, John
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1111 - m1112
• a: 9.7309 ± 0.0008 Å
• b: 14.0994 ± 0.0011 Å
• c: 14.6 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2003.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes