Information card for entry 4064587

Structure parameters

• Formula: C77 H72 Cl2 F6 I2 N8 O6 Pd2 S2
• Calculated formula: C77 H72 Cl2 F6 I2 N8 O6 Pd2 S2
• SMILES: [Pd](=C1N([C@@H](Nc2c1cccc2)c1cccc(c1)[C@@H]1N(C(=[Pd](I)(C#[N]c2c(cccc2C)C)C#[N]c2c(cccc2C)C)c2c(N1)cccc2)c1c(cccc1C)C)c1c(cccc1C)C)(I)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl
• Title of publication: Mono-, Di-, and Trinuclear Palladium(II) Complexes Containing a Ligand with One, Two, or Three 1,2-Dihydroquinazolinium-4-yl Groups
• Authors of publication: Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio J.; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2425
• a: 9.5852 ± 0.0006 Å
• b: 16.1945 ± 0.0007 Å
• c: 26.5651 ± 0.0012 Å
• α: 93.652 ± 0.002°
• β: 96.824 ± 0.002°
• γ: 97.606 ± 0.002°
• Cell volume: 4045.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No