Information card for entry 4328982

Structure parameters

• Formula: C127 H99 F6 Fe2 N7 O9 P4 Pd2 S2
• Calculated formula: C127 H99 F6 Fe2 N7 O9 P4 Pd2 S2
• SMILES: [Pd]12([P]([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[cH]3[cH]%11[c]%10([P]1(c1ccccc1)c1ccccc1)[cH]9[cH]83)(c1ccccc1)c1ccccc1)[n]1ccc(C#Cc3cc4c5cc(C#Cc6cc[n]([Pd]7([P]([c]89[cH]%10[Fe]%11%12%13%14%15%168([c]8([cH]%11[cH]%14[cH]%13[cH]%128)[P]7(c7ccccc7)c7ccccc7)[cH]%10[cH]%15[cH]9%16)(c7ccccc7)c7ccccc7)[n]7ccc(cc7)C#Cc7ccc8[nH]c9c(c8c7)cc(cc9)C#Cc7cc[n]2cc7)cc6)ccc5[nH]c4cc3)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O=N(=O)C.O(CC)CC
• Title of publication: Coordination-Driven Self-Assembly of 2D-Metallamacrocycles Using a New Carbazole-Based Dipyridyl Donor: Synthesis, Characterization, and C60 Binding Study
• Authors of publication: Sankarasekaran Shanmugaraju; Vaishali Vajpayee; Sunmi Lee; Ki-Whan Chi; Peter J. Stang; Partha Sarathi Mukherjee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4817 - 4823
• a: 16.949 ± 0.003 Å
• b: 17.562 ± 0.004 Å
• c: 24.895 ± 0.005 Å
• α: 86.38 ± 0.03°
• β: 85.86 ± 0.03°
• γ: 68.5 ± 0.03°
• Cell volume: 6871 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2297
• Weighted residual factors for all reflections included in the refinement: 0.2431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No