Information card for entry 4509101

Structure parameters

• Formula: C156 H144 Co9 N78 O36
• Calculated formula: C156 H144 Co9 N78 O36
• SMILES: c1cccc2c3[n]4c(n5c(c6[n](cccc6)[Co]6785[n]5ccccc5c5[n]6c(n6c(n5)c5cccc[n]5[Co]59%106[n]6c(=N)n%11c(c%12cccc[n]%12[Co]%12%13%14%11[n]%11c(n%15c(c%16cccc[n]%16[Co]%164%15([n]12)[n]1c(n2c(c4cccc[n]4[Co]4%15%172[n]2c(n%18c(nc2c2cccc[n]42)c2[n](cccc2)[Co]24%18([n]%18c(n%19c(c%20cccc[n]%20[Co]%20%21%19([n]%19c(n%10c(c%10cccc[n]9%10)nc%19c9cccc[n]%209)=N)[n]9ccccc9c9[n]%21c(n%10[Co]%19%20([n]%21c(c%10n9)cccc%21)([n]9c(cccc9)c9[n]%19c(n7c(c7cccc[n]87)n9)=N)[n]7ccccc7c7[n]%20c(n%15c(c8cccc[n]%178)n7)=N)=N)nc%18c7[n]2cccc7)=N)[n]2c(n%14c(c7cccc[n]%137)nc2c2cccc[n]42)=N)=N)nc1c1cccc[n]%161)=N)nc%11c1cccc[n]%121)=N)nc6c1[n]5cccc1)=N)n3)=N.[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O
• Title of publication: Architecture of Hydrogen-Bonded Three-Dimensional NbO Net Based on Hydrogen Carbonate or Trimesic Acid Using a Hydrophobic, Predesigned, Cubic Cation [Co(H2O)6⊂Co8L12] as a Template
• Authors of publication: Cao, Man-Li; Mo, Hao-Jun; Ye, Bao-Hui
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 546
• a: 17.92 ± 0.006 Å
• b: 18.051 ± 0.006 Å
• c: 18.098 ± 0.006 Å
• α: 63.045 ± 0.006°
• β: 60.671 ± 0.005°
• γ: 88.246 ± 0.006°
• Cell volume: 4409 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No