Information card for entry 7039224

Structure parameters

• Formula: C108 H96 Br12 N24 O12 Pd6
• Calculated formula: C108 H96 Br12 N24 O12 Pd6
• SMILES: [Pd]1(Br)(Br)[n]2ccccc2CNC(=O)c2cc3C(=O)NCc4[n]([Pd](Br)(Br)[n]5ccccc5CNC(=O)c5cc6C(=O)NCc7[n]([Pd](Br)(Br)[n]8ccccc8CNC(=O)c8cc(C(=O)NCc9[n]([Pd](Br)(Br)[n]%10ccccc%10CNC(=O)c%10cc(C(=O)NCc%11[n]([Pd](Br)(Br)[n]%12ccccc%12CNC(=O)c(c3)c2)cccc%11)cc(C(=O)NCc2[n]([Pd](Br)(Br)[n]3ccccc3CNC(=O)c(c6)c5)cccc2)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: 31.96 ± 0.003 Å
• b: 17.64 ± 0.002 Å
• c: 36.606 ± 0.004 Å
• α: 90°
• β: 92.087 ± 0.007°
• γ: 90°
• Cell volume: 20624 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2509
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.585
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No