Information card for entry 7008649

Structure parameters

• Common name: (Cd(NO3)2(Co(C5H4-CONHC2N3(C5H4N)(C5H4NH)(C5H4- COOH))2)6+_2(PF6)-_2(CO3)2_.2H2O
• Chemical name: [Cd(NO3)2{Co(C5H4-CONHC2N3(C5H4N)(C5H4NH)(C5H4-COOH)}2]6+_2[PF6]-_2[CO3]2_.2H2O
• Formula: C50 H42 Cd Co2 F12 N14 O20 P2
• Calculated formula: C50 H38 Cd Co2 F12 N14 O20 P2
• SMILES: [cH]12[c]3([cH]4[cH]5[cH]1[Co]16782345[cH]2[c]8([cH]7[cH]6[cH]12)C(=O)O)C(=O)Nn1c2[n](nc1c1cccc[nH+]1)[Cd]1([n]3c(n(c(c4[nH+]cccc4)n3)NC(=O)[c]34[cH]5[cH]6[cH]7[cH]3[Co]389%104567[c]4([cH]3[cH]8[cH]9[cH]%104)C(=O)O)c3[n]1cccc3)([n]1c2cccc1)(ON(=O)=O)ON(=O)=O.[P](F)(F)(F)(F)(F)[F-].O=C([O-])[O-].O.[P](F)(F)(F)(F)(F)[F-].[O-]C(=O)[O-].O
• Title of publication: Novel organometallic building blocks for molecular crystal engineering. Part 4. Synthesis and characterization of mono- and bis-amido derivatives of [Co(III)(eta5-C5H4COOH)2]+ and their utilization as ligands.
• Authors of publication: Braga, Dario; Polito, Marco; Giaffreda, Stefano L.; Grepioni, Fabrizia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 16
• Pages of publication: 2766 - 2773
• a: 8.715 ± 0.003 Å
• b: 12.051 ± 0.006 Å
• c: 15.228 ± 0.006 Å
• α: 81.61 ± 0.04°
• β: 73.61 ± 0.03°
• γ: 88.83 ± 0.04°
• Cell volume: 1517.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No