Information card for entry 2015480

Structure parameters

• Chemical name: trans-[Aqua-chloro-(1R,4R,8S,11S-trans-6,13-diazonium-6,13-dimethyl- 1,4,8,11-tetraazacyclortetradecane-κ^4^ N^1,4,8,11^)nickel(II)] trichloride trihydrate
• Formula: C12 H40 Cl4 N6 Ni O4
• Calculated formula: C12 H40 Cl4 N6 Ni O4
• SMILES: [Ni]123([NH]4CC[NH]1CC(C)([NH3+])C[NH]2CC[NH]3CC(C)([NH3+])C4)(Cl)[OH2].[Cl-].[Cl-].[Cl-].O.O.O
• Title of publication: <i>trans</i>-Aquachloro[(1<i>R</i>,4<i>R</i>,8<i>S</i>,11<i>S</i>)-6,13-diammonio-6,13-dimethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>^1,4,8,11^]nickel(II) trichloride trihydrate
• Authors of publication: Neil F. Curtis; Rebekah Pawley; Ward T. Robinson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m352 - m354
• a: 10.375 ± 0.001 Å
• b: 10.532 ± 0.001 Å
• c: 10.893 ± 0.001 Å
• α: 90°
• β: 103.61 ± 0.001°
• γ: 90°
• Cell volume: 1156.85 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0167
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.0395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes