Information card for entry 7104257

Structure parameters

• Formula: C16 H6 F12 N2 O2 Pd
• Calculated formula: C16 H6 F12 N2 O2 Pd
• SMILES: [Pd]12(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)[n]1ccccc1c1n2c(cc1C(F)(F)F)C(F)(F)F
• 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: 13.289 ± 0.006 Å
• b: 16.499 ± 0.01 Å
• c: 19.408 ± 0.008 Å
• α: 83.77 ± 0.02°
• β: 85.485 ± 0.015°
• γ: 66.752 ± 0.018°
• Cell volume: 3884 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104239
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No