Information card for entry 7039225

Structure parameters

• Formula: C108 H96 I12 N24 O12 Pd6
• Calculated formula: C108 H96 I12 N24 O12 Pd6
• SMILES: [Pd]1(I)(I)[n]2c(cccc2)CNC(=O)c2cc3C(=O)NCc4[n]([Pd](I)(I)[n]5c(cccc5)CNC(=O)c5cc6C(=O)NCc7[n]([Pd](I)(I)[n]8c(cccc8)CNC(=O)c8cc(C(=O)NCc9[n]([Pd](I)(I)[n]%10c(cccc%10)CNC(=O)c%10cc(C(=O)NCc%11[n]([Pd](I)(I)[n]%12c(cccc%12)CNC(=O)c(c6)c5)cccc%11)cc(C(=O)NCc5[n]([Pd](I)(I)[n]6c(cccc6)CNC(=O)c(c3)c2)cccc5)c%10)cccc9)cc(C(=O)NCc2[n]1cccc2)c8)cccc7)cccc4
• Title of publication: Photoreaction of adsorbed diiodomethane: halide effects of a series of neutral palladium(ii) coordination cages.
• Authors of publication: Noh, Tae Hwan; Lee, Haeri; Kim, Doeon; Moon, Dohyun; Lee, Young-A; Jung, Ok-Sang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9574 - 9581
• a: 31.977 ± 0.006 Å
• b: 17.382 ± 0.004 Å
• c: 35.886 ± 0.007 Å
• α: 90°
• β: 92.14 ± 0.03°
• γ: 90°
• Cell volume: 19932 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1425
• Residual factor for significantly intense reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.3504
• Weighted residual factors for all reflections included in the refinement: 0.3662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.305
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No