Information card for entry 7708413

Structure parameters

• Formula: C33 H43 Cl Fe N3 O P Pd
• Calculated formula: C33 H43 Cl Fe N3 O P Pd
• SMILES: [Pd]12([P]([c]34[Fe]56789%10%11([cH]4[cH]6[cH]7[cH]38)[c]4([cH]5[cH]%11[cH]%10[cH]94)N1C(=[N]2C(C)C)NC(C)C)(c1ccccc1)c1ccccc1)Cl.O(CC)CC
• Title of publication: The protonation state governs the coordination of phosphinoferrocene guanidines
• Authors of publication: Ondrej, Barta; Cisarova, Ivana; Štěpnička, Petr
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 13.2618 ± 0.0006 Å
• b: 11.2018 ± 0.0005 Å
• c: 21.9932 ± 0.001 Å
• α: 90°
• β: 101.127 ± 0.001°
• γ: 90°
• Cell volume: 3205.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No