Information card for entry 7001361

Structure parameters

• Formula: C96 H104 B2 F8 Fe4 N16 O12 Pd
• Calculated formula: C96 H104 B2 F8 Fe4 N16 O12 Pd
• SMILES: [Pd]([n]1ccc(NC(=O)[C@@H]2N(C(=O)[C@@H](NC(=O)[c]34[cH]5[Fe]6789%10%113([cH]4[cH]6[cH]57)[cH]3[cH]8[cH]9[cH]%10[cH]%113)C)CCC2)cc1)([n]1ccc(NC(=O)[C@@H]2N(C(=O)[C@@H](NC(=O)[c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[cH]3[cH]8[cH]9[cH]%10[cH]%113)C)CCC2)cc1)([n]1ccc(NC(=O)[C@@H]2N(C(=O)[C@@H](NC(=O)[c]34[cH]5[Fe]6789%10%113([cH]4[cH]6[cH]57)[cH]3[cH]%11[cH]%10[cH]9[cH]83)C)CCC2)cc1)[n]1ccc(NC(=O)[C@@H]2N(C(=O)[C@@H](NC(=O)[c]34[cH]5[Fe]6789%10%113([cH]5[cH]6[cH]47)[cH]3[cH]%11[cH]%10[cH]9[cH]83)C)CCC2)cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: β-Turn-structure-assembled palladium complexes by complexation-induced self-organization of ferrocene‒dipeptide conjugates
• Authors of publication: Moriuchi, Toshiyuki; Fujiwara, Takashi; Hirao, Toshikazu
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 22
• Pages of publication: 4286 - 4288
• a: 14.6365 ± 0.0001 Å
• b: 24.1369 ± 0.0002 Å
• c: 16.883 ± 0.0001 Å
• α: 90°
• β: 107.43 ± 0.0008°
• γ: 90°
• Cell volume: 5690.56 ± 0.07 ų
• Cell temperature: 277.1 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No