Information card for entry 4081134

Structure parameters

• Formula: C96 H72 Br6 N18 O6 Pd6
• Calculated formula: C96 H60 Br6 N18 O6 Pd6
• SMILES: c1ccccc1c1cc2ccc[n]3c2n2c1[n]1c(c2[Pd]3([n]2c3n4c5[n](cccc5cc3c3ccccc3)[Pd](c4c2O)([n]2c3n4c5[n]([Pd]([n]6c7c(c8ccccc8)cc8ccc[n]9c8n7c([Pd]9([n]7c8n9c%10[n]([Pd](c9c7O)([n]7c9n%11c([Pd]1([n]1cccc(cc9c9ccccc9)c%111)Br)c7O)Br)cccc%10cc8c1ccccc1)Br)c6O)(Br)c4c2O)cccc5cc3c1ccccc1)Br)Br)O
• Title of publication: Cyclometalations on the Imidazo[1,2-a][1,8]naphthyridine Framework
• Authors of publication: Daw, Prosenjit; Ghatak, Tapas; Doucet, Henri; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4306
• a: 16.875 ± 0.003 Å
• b: 19.182 ± 0.003 Å
• c: 17.333 ± 0.003 Å
• α: 90°
• β: 109.974 ± 0.003°
• γ: 90°
• Cell volume: 5273.1 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.2135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No