Information card for entry 4506117

Structure parameters

• Formula: C22 H23 Cl N4 Pd
• Calculated formula: C22 H23 Cl N4 Pd
• SMILES: [Pd]1([n]2c(c3n1c(cc3C)C)cccc2)([n]1c(c2c(C)cc([nH]2)C)cccc1)Cl
• Title of publication: Role of Fluorine Interactions in the Solid State Structure and Photophysical Properties of 3,5-Disubstituted-2-(2′-pyridyl)pyrrole Pd(II) Complexes
• Authors of publication: Mastropietro, Teresa F.; Aprea, Alessia; La Deda, Massimo; Aiello, Iolinda; Ghedini, Mauro; Crispini, Alessandra
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2173
• a: 8.8491 ± 0.0005 Å
• b: 9.8091 ± 0.0005 Å
• c: 23.6058 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2049.02 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No