Information card for entry 7040057

Structure parameters

• Formula: C78 H90 Ag2 Cl10 F18 N6 O7 P4 S2
• Calculated formula: C78 H89 Ag2 Cl10 F18 N6 O7 P4 S2
• SMILES: c1cccc2[C@H](C)[N+]3=CN([C@@]4(CC[C@H]3C4(C)C)C)Cc3c(cccc3)[P](c3ccccc3)(c3ccccc3)[Ag]([n]3ccccc3[C@H](C)[N+]3=CN([C@@]4(CC[C@H]3C4(C)C)C)Cc3c(cccc3)[P](c3ccccc3)(c3ccccc3)[Ag]([n]12)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.CO.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mono- and dimeric complexes of an asymmetric heterotopic P,CNHC,pyr ligand.
• Authors of publication: Bouché, Mathilde; Mordan, Michael; Kariuki, Benson M.; Coles, Simon J.; Christensen, Jeppe; Newman, Paul D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13347 - 13360
• a: 19.7186 ± 0.0006 Å
• b: 10.8796 ± 0.0002 Å
• c: 23.3108 ± 0.0006 Å
• α: 90°
• β: 93.68 ± 0.002°
• γ: 90°
• Cell volume: 4990.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2411
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No