Information card for entry 7120532

Structure parameters

• Common name: P3R1C4, Co, py, NO3
• Chemical name: C-butylpyrogallol[3]resorcin[1]arene, cobalt, pyridine, nitrate
• Formula: C129 H125 Co7 N10 O31
• Calculated formula: C129 H125 Co7 N10 O31
• SMILES: c1c2c(cc3c1C(c1cc4c5O[Co]67([O]8c5c1O[Co]18([n]5ccccc5)Oc5c8C(c9cc%10C(c%11cc%12C(c%13cc(c(cc%13O[Co]%13%14([n]%15ccccc%15)([O]%15c%16c%17c(C(c%18cc(C4CCCC)c4O[Co]%19([O]%20c4c%18O[Co]4%20([n]%18ccccc%18)[O]%18[Co]%15(O%17)(Oc%12c%18c%11O4)[n]4ccccc4)([n]4ccccc4)Oc%10c([O]6%19)c9O7)CCCC)cc(c%16O%13)C2CCCC)ON(=O)=[O]%14)O)C(c(c8)c2c5[O]1[Co]1(O3)([n]3ccccc3)(O2)ON(=O)=[O]1)CCCC)CCCC)CCCC)CCCC)[n]1ccccc1)CCCC)O.O=N(=O)[O-].c1ccccc1
• Title of publication: Self-assembly of M7L2 Metal-Organic Nanocapsules Using Mixed Macrocycles
• Authors of publication: Zhang, Chen; Sikligar, Kanishka; Patil, Rahul S.; Barnes, Charles L.; Teat, Simon; Atwood, Jerry L.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 29.06 ± 0.007 Å
• b: 25.535 ± 0.006 Å
• c: 17.029 ± 0.005 Å
• α: 90°
• β: 93.26 ± 0.02°
• γ: 90°
• Cell volume: 12616 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2504
• Residual factor for significantly intense reflections: 0.1639
• Weighted residual factors for significantly intense reflections: 0.3985
• Weighted residual factors for all reflections included in the refinement: 0.4444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.464
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No