Information card for entry 2207780

Structure parameters

• Chemical name: (1RS,3SR,8SR,10RS-3,5,7,7,10,12,12,14-octamethyl-1,4,8,11- tetraazacyclotetradeca-4,11-diene-κ^4^N^1,4,8,11^)nickel(II) bis(thiocyanate)
• Formula: C20 H36 N6 Ni S2
• Calculated formula: C20 H36 N6 Ni S2
• SMILES: C1[C@H]([N]2=C(CC(C)(C)[NH]3[Ni]42[NH]1C(CC(=[N]4[C@H](C3)C)C)(C)C)C)C.C(#N)[S-].C(#N)[S-]
• Title of publication: <i>C</i>-<i>meso</i>-(3,5,7,7,10,12,12,14-Octamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II) bis(thiocyanate)
• Authors of publication: Neil F. Curtis; Rebekah Pawley; Ward T. Robinson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m80 - m82
• a: 7.3383 ± 0.0006 Å
• b: 8.0955 ± 0.0006 Å
• c: 10.2042 ± 0.0008 Å
• α: 69.917 ± 0.001°
• β: 86.852 ± 0.001°
• γ: 88.965 ± 0.001°
• Cell volume: 568.48 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes