Information card for entry 4323113

Structure parameters

• Chemical name: Cu(OAc)2[12-MC Cu(II)N(S-b-pheha) -4]/ CuCl[12-MC Cu(II)N(S-b-pheha) -4](Cu(OAc)3)
• Formula: C85 H100 Cl Cu11 N16 O42
• Calculated formula: C85 H101 Cl Cu11 N16 O42
• SMILES: [Cu]123[N]4[O]5[Cu]6([N]7[O]8[Cu]9([N]%10[O]%11[Cu]%12([N]([O]2[Cu]58%11)=C(O3)C[C@H]([NH2]%12)c2ccccc2)OC=%10C[C@H]([NH2]9)c2ccccc2)OC=7C[C@H]([NH2]6)c2ccccc2)(OC=4C[C@H]([NH2]1)c1ccccc1)[OH2].O=C([O-])C.[Cu]1234[N]5[O]6[Cu]7([N]8[O]9[Cu]%10([N]%11[O]%12[Cu]%13([N]([O]2[Cu]69%12)=C([O]3[Cu]([OH2])([O]=C(O4)C)(OC(=O)C)OC(=O)C)C[C@H]([NH2]%13)c2ccccc2)OC=%11C[C@H]([NH2]%10)c2ccccc2)OC=8C[C@H]([NH2]7)c2ccccc2)OC=5C[C@H]([NH2]1)c1ccccc1.O=C([O-])C.O.OCC.O.OC.O.O.O.O.O.O.O.O.O.O.[Cl-]
• Title of publication: Preparation and Characterization of Chiral Copper 12-Metallacrown-4 Complexes, Inorganic Analogues of Tetraphenylporphyrinatocopper(II)
• Authors of publication: Jason A. Halfen; Jeffrey J. Bodwin; Vincent L. Pecoraro
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5416 - 5417
• a: 12.5406 ± 0.0003 Å
• b: 13.8416 ± 0.0003 Å
• c: 16.6932 ± 0.0004 Å
• α: 88.737 ± 0.001°
• β: 76.001 ± 0.001°
• γ: 71.135 ± 0.001°
• Cell volume: 2655.56 ± 0.11 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.0849
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No