Information card for entry 7104254

Structure parameters

• Formula: C16 H18 N2 O2 Pd
• Calculated formula: C16 H18 N2 O2 Pd
• SMILES: [Pd]12(OC(=CC(=[O]1)C)C)[n]1ccccc1c1n2c(cc1C)C
• Title of publication: Unsuspected mesomorphism in "tail-free" cyclopalladated 3,5-disubstituted-2-(2'-pyridyl)pyrroles.
• Authors of publication: Pucci, Daniela; Aiello, Iolinda; Aprea, Alessia; Bellusci, Anna; Crispini, Alessandra; Ghedini, Mauro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 1550 - 1552
• a: 17.4226 ± 0.0013 Å
• b: 12.8899 ± 0.001 Å
• c: 14.4266 ± 0.001 Å
• α: 90°
• β: 106.117 ± 0.003°
• γ: 90°
• Cell volume: 3112.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104236
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No