Information card for entry 7026625

Structure parameters

• Common name: cis-(C18H36N4S2)Ni(ii)dichloridetetrahydrate
• Chemical name: cis-(C18H36N4S2)Ni(II)dichloridetetrahydrate
• Formula: C18 H44 Cl2 N4 Ni O4 S2
• Calculated formula: C18 H44 Cl2 N4 Ni O4 S2
• SMILES: [Ni]12345[S]6CC[N]72CC[N]3(CCC[N]24CC[N]5(CCC7)CC[S]1CC2)CC6.[Cl-].[Cl-].O.O.O.O
• Title of publication: Synthesis, structure and electrochemistry of isomeric nickel(II) complexes of a [9]ane fused cyclam macrotricycle: evidence for a stable trans-IV and a redox induced rearrangement in a trans-I conformation.
• Authors of publication: McAuley, Alex; Subramanian, S.; Barclay, T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 41
• Pages of publication: 9956 - 9961
• a: 17.45 ± 0.003 Å
• b: 12.188 ± 0.002 Å
• c: 11.897 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2530.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No