Information card for entry 7105860

Structure parameters

• Formula: C132 H140 Ag3 N31 O9
• Calculated formula: C132 H140 Ag3 N31 O9
• SMILES: [C@H]12CCC[C@H](C1)Nc1nc(=N[C@@H]3C[C@H]([N]([Ag][N]4=c5nc(c6ccccc56)N[C@H]5CCC[C@H](C5)Nc5nc(=N[C@@H]6C[C@H]4CCC6)c4ccccc54)=c4nc(c5ccccc45)N2)CCC3)c2ccccc12.O=N(=O)[O-].O=N(=O)[O-].[Ag]1([n]2ccccc2)[N]2=c3c4ccccc4c(n3)N[C@@H]3C[C@H](Nc4nc(=[N]([Ag]([n]5ccccc5)[N]5[C@H]6CCC[C@@H]([N]1=c1nc(N[C@H]7CCC[C@H](C7)Nc7c8c(c=5n7)cccc8)c5ccccc15)C6)[C@H]1CCC[C@@H]2C1)c1c4cccc1)CCC3.c1ccccn1.O=N(=O)[O-].c1ccccn1
• Title of publication: Cyclohexylcyanine: a new aliphatic phthalocyanine analogue
• Authors of publication: Costa, Roshinee; Ziegler, Christopher J.
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 982 - 984
• a: 18.681 ± 0.003 Å
• b: 11.34 ± 0.002 Å
• c: 33.734 ± 0.006 Å
• α: 90°
• β: 90.38 ± 0.005°
• γ: 90°
• Cell volume: 7146 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2115
• Weighted residual factors for all reflections included in the refinement: 0.2403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No