Information card for entry 7716033

Structure parameters

• Formula: C273 H358 Cl12 Co6 N30 O50 Si12
• Calculated formula: C252 H329.5 Cl10.5 Co6 N30 O44 Si12
• SMILES: [Co]123([N]#CC)([N]#CC)[n]4cc([Si](c5c[n]([Co]6(OCl(=O)(=O)=O)([n]7cc([Si](c8c[n]2ccc8)(C2CCCC2)C2CCCC2)ccc7)([n]2cc([Si](c7c[n]([Co]8(OCl(=O)(=O)=O)([n]9cc([Si](c%10c[n]6ccc%10)(C6CCCC6)C6CCCC6)ccc9)([n]6cc([Si](c9c[n]([Co]%10([N]#CC)([N]#CC)([n]%11cc([Si](c%12c[n]8ccc%12)(C8CCCC8)C8CCCC8)ccc%11)[n]8cc([Si](c%11c[n]([Co]%12(OCl(=O)(=O)=O)([n]%13cc([Si](c%14c[n]%10ccc%14)(C%10CCCC%10)C%10CCCC%10)ccc%13)([n]%10cc([Si](c%13c[n]([Co](OCl(=O)(=O)=O)([n]%14cc([Si](c%15c[n]1ccc%15)(C1CCCC1)C1CCCC1)ccc%14)([n]1cc([Si](c%14c[n]%12ccc%14)(C%12CCCC%12)C%12CCCC%12)ccc1)([n]1cc([Si](c%12c[n]3ccc%12)(C3CCCC3)C3CCCC3)ccc1)[OH2])ccc%13)(C1CCCC1)C1CCCC1)ccc%10)[OH2])ccc%11)(C1CCCC1)C1CCCC1)ccc8)ccc9)(C1CCCC1)C1CCCC1)ccc6)[OH2])ccc7)(C1CCCC1)C1CCCC1)ccc2)[N]#CC)ccc5)(C1CCCC1)C1CCCC1)ccc4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Coordinating nature of M₆L₁₂ double-stranded macrocycles: co-ligand competition of perchlorate, water, and acetonitrile depending on metal(II) ions.
• Authors of publication: An, Seonghyeon; Han, Jihun; Kim, Dongwon; Lee, Haeri; Jung, Ok-Sang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 9692 - 9699
• a: 26.225 ± 0.005 Å
• b: 30.532 ± 0.006 Å
• c: 43.614 ± 0.009 Å
• α: 90°
• β: 98.31 ± 0.03°
• γ: 90°
• Cell volume: 34555 ± 12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.2955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No