Information card for entry 4336725

Structure parameters

• Formula: C42 H39 N3 O2 Pd
• Calculated formula: C42 H39 N3 O2 Pd
• SMILES: [Pd]123(n4c(N=c5[n]1c(c1ccc(cc1)OC)cc5c1ccccc1)c(cc4c1ccc(cc1)OC)c1ccccc1)[CH2]1=[CH]2CCCCCC31
• Title of publication: Azadipyrromethene Complexes of d8 Metal Centers: Rhodium(I), Iridium(I), Palladium(II), and Platinum(II)
• Authors of publication: Nihal Deligonul; Thomas G. Gray
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13048 - 13057
• a: 12.512 ± 0.003 Å
• b: 10.357 ± 0.003 Å
• c: 26.596 ± 0.006 Å
• α: 90°
• β: 91.662 ± 0.003°
• γ: 90°
• Cell volume: 3445 ± 1.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No