Information card for entry 7020762

Structure parameters

• Formula: C29 H18 Cl4 N2 Pd
• Calculated formula: C29 H18 Cl4 N2 Pd
• SMILES: [Pd]1(Cl)([n]2ccccc2C#Cc2cccc(c2)C#Cc2ccccc2C#Cc2ccc[n]1c2)Cl.ClCCl
• Title of publication: Conjugated metallorganic macrocycles: opportunities for coordination-driven planarization of bidentate, pyridine-based ligands.
• Authors of publication: Hamm, Danielle C.; Braun, Lindsey A.; Burazin, Alex N.; Gauthier, Amanda M.; Ness, Kendra O.; Biebel, Casey E.; Sauer, Jon S.; Tanke, Robin; Noll, Bruce C.; Bosch, Eric; Bowling, Nathan P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 948 - 958
• a: 8.5163 ± 0.0005 Å
• b: 11.2205 ± 0.0006 Å
• c: 14.9946 ± 0.0012 Å
• α: 102.112 ± 0.001°
• β: 95.543 ± 0.001°
• γ: 107.875 ± 0.001°
• Cell volume: 1313.21 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No