Information card for entry 1517207

Structure parameters

• Formula: C80 H87 Co4 N17 O20
• Calculated formula: C80 H80 Co4 N17 O20
• SMILES: [Co]12345[O]6[Co]78([O]=C(O1)c1cc(N)c(C9=[O][Co]%10%11%12%13[O]%14[Co]%15%16(O9)(ON(=[O]%10)=O)[N](Cc9c%14c(C[N]%11(Cc%10[n]%12cccc%10)Cc%10[n]%13cccc%10)cc(c9)C(C)(C)C)(Cc9[n]%15cccc9)Cc9[n]%16cccc9)cc1N)(ON(=[O]2)=O)[N](Cc1c6c(cc(c1)C(C)(C)C)C[N]3(Cc1[n]4cccc1)Cc1[n]5cccc1)(Cc1[n]8cccc1)Cc1[n]7cccc1.O=N(=O)[O-].O=N(=O)[O-].O.O
• Title of publication: Oxygen chemisorption/desorption in a reversible single-crystal-to-single-crystal transformation
• Authors of publication: Sundberg, Jonas; Cameron, Lisa J.; Southon, Peter D.; Kepert, Cameron J.; McKenzie, Christine J.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 4017
• a: 10.871 ± 0.0009 Å
• b: 20.7504 ± 0.0019 Å
• c: 21.3627 ± 0.0015 Å
• α: 64.984 ± 0.002°
• β: 86.763 ± 0.004°
• γ: 79.326 ± 0.003°
• Cell volume: 4290 ± 0.6 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.1547
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.2499
• Weighted residual factors for all reflections included in the refinement: 0.282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No