Information card for entry 7710913

Structure parameters

• Formula: C98 H66 Cl4 Co2 N16 O16
• Calculated formula: C90 H54 Co2 N12
• SMILES: [Co]12345[n]6c(c7[n]5cccc7)ccc(c5c(cc(c(c5)C#C)c5ccc7[n]([Co]89([n]%10cc(c%11c(cc(c%12c[n]2c(c2[n]4cccc2)cc%12)c(C#C)c%11)C#C)ccc%10c2[n]8cccc2)([n]2cc(c4c(cc(c8c[n]1c(c1[n]3cccc1)cc8)c(C#C)c4)C#C)ccc2c1cccc[n]91)[n]1c7cccc1)c5)C#C)c6
• Title of publication: Sterics and metal-ion radius control the self-assembly of [M2L3] helicates
• Authors of publication: Siddique, Rashid G.; Arachchige, Kasun; AL-Fayaad, Hydar; McMurtrie, John C.; Clegg, Jack Kay
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.876 ± 0.003 Å
• b: 40.319 ± 0.008 Å
• c: 33.407 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18690 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2101
• Residual factor for significantly intense reflections: 0.1468
• Weighted residual factors for significantly intense reflections: 0.3449
• Weighted residual factors for all reflections included in the refinement: 0.388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No