Information card for entry 7039054

Structure parameters

• Formula: C50 H62 F12 N4 P2 S4
• Calculated formula: C50 H62 F12 N4 P2 S4
• SMILES: C1c2c(cccc2)SCCSc2c(cccc2)C[N+]2=CN([C@@]3(CC[C@H]2C3(C)C)C)Cc2c(cccc2)SCCSc2c(cccc2)C[N+]2=CN1[C@@]1(CC[C@H]2C1(C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: N2S2 and N4S4 precursors to PS2 macrocycles and cyclic amidinium salts.
• Authors of publication: Cox, Katrina; Kariuki, Benson M.; Smyth, Alexander; Newman, Paul D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8485 - 8493
• a: 10.0461 ± 0.0004 Å
• b: 11.1268 ± 0.0004 Å
• c: 12.0608 ± 0.0004 Å
• α: 87.564 ± 0.002°
• β: 82.717 ± 0.002°
• γ: 73.014 ± 0.002°
• Cell volume: 1278.93 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1279
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2522
• Weighted residual factors for all reflections included in the refinement: 0.2723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No