Information card for entry 7007895

Structure parameters

• Formula: C36 H41 Ag F6 N3 P S3
• Calculated formula: C36 H41 Ag F6 N3 P S3
• SMILES: C1C[N]2(Cc3ccccc3[S]3CC[S]4c5ccccc5C[N]5(CC[S]1[Ag]2345)Cc1ccccc1)Cc1ccccc1.CC#N.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Rational ligand design for metal ion recognition. Synthesis of a N-benzylated N2S3-donor macrocycle for enhanced silver(I) discrimination.
• Authors of publication: Vasilescu, Ioana M.; Bray, David J.; Clegg, Jack K.; Lindoy, Leonard F.; Meehan, George V.; Wei, Gang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 43
• Pages of publication: 5115 - 5117
• a: 9.1249 ± 0.0014 Å
• b: 24.72 ± 0.004 Å
• c: 16.67 ± 0.003 Å
• α: 90°
• β: 101.913 ± 0.003°
• γ: 90°
• Cell volume: 3679.2 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No