Information card for entry 7708419

Structure parameters

• Formula: C29 H35 Cl Fe N3 P
• Calculated formula: C29 H35 Cl Fe N3 P
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)P(c1ccccc1)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)[NH+]=C(NC(C)C)NC(C)C.[Cl-]
• 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: 13.9859 ± 0.0006 Å
• b: 9.5728 ± 0.0004 Å
• c: 20.6633 ± 0.0009 Å
• α: 90°
• β: 99.693 ± 0.002°
• γ: 90°
• Cell volume: 2727 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No