Information card for entry 2019387

Structure parameters

• Chemical name: Bis{2-[(3,5-diphenyl-1<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>)amino]-3,5-diphenylpyrrol-1-ido-κ<i>N</i>}palladium(II)
• Formula: C64 H44 N6 Pd
• Calculated formula: C64 H44 N6 Pd
• SMILES: c1cccc(c2cc(c3=Nc4n([Pd]5([n]23)[n]2c(=Nc3n5c(cc3c3ccccc3)c3ccccc3)c(cc2c2ccccc2)c2ccccc2)c(cc4c2ccccc2)c2ccccc2)c2ccccc2)c1
• Title of publication: Bis{2-[(3,5-diphenyl-1<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>)amino]-3,5-diphenylpyrrol-1-ido-κ<i>N</i>}palladium(II): a homoleptic four-coordinate tetraphenylazadipyrromethene complex of palladium
• Authors of publication: Jones, Roderick C.; Müller-Bunz, Helge; Evans, Paul; O'Shea, Donal F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 165 - 168
• a: 13.9269 ± 0.0004 Å
• b: 11.9137 ± 0.0003 Å
• c: 14.0158 ± 0.0005 Å
• α: 90°
• β: 96.665 ± 0.003°
• γ: 90°
• Cell volume: 2309.8 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0641
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes