Information card for entry 2208794

Structure parameters

• Chemical name: 3,10-C-meso-2,5,5,7,9,12,12,14-Octamethyl-1,8-diaza-4,11-diazonia- cyclotetradecane bis(thiocyanate)
• Formula: C20 H42 N6 S2
• Calculated formula: C20 H42 N6 S2
• SMILES: [C@H]1(C[NH2+]C(C[C@H](C)N[C@H](C[NH2+]C(C[C@H](N1)C)(C)C)C)(C)C)C.C(#N)[S-].C(#N)[S-]
• Title of publication: 3,10-<i>C</i>-<i>meso</i>-2,5,5,7,9,12,12,14-Octamethyl-1,8-diaza-4,11-diazoniacyclotetradecane bis(thiocyanate)
• Authors of publication: Benson, Ronald E.; Roy, Tapashi G.; Hazari, Saroj K. S.; Barua, Kanak K.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1968 - o1970
• a: 7.804 ± 0.004 Å
• b: 14.49 ± 0.005 Å
• c: 11.057 ± 0.006 Å
• α: 90°
• β: 107.74 ± 0.02°
• γ: 90°
• Cell volume: 1190.9 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes