Information card for entry 2018321

Structure parameters

• Chemical name: (η^5^-cyclopentadienyl){2-[η^6^-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate
• Formula: C21 H22 F6 Fe N O P
• Calculated formula: C21 H22 F6 Fe N O P
• SMILES: [Fe]123456789([c]%10([cH]5[cH]4[cH]3[cH]2[c]1%10N1CCCC1)c1c(O)cccc1)[cH]1[cH]9[cH]8[cH]7[cH]61.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: [η^6^-1-Chloro-2-(pyrrolidin-1-yl)benzene](η^5^-cyclopentadienyl)iron(II) hexafluoridophosphate and (η^5^-cyclopentadienyl){2-[η^6^-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate
• Authors of publication: Hendsbee, Arthur D.; Masuda, Jason D.; Piórko, Adam
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m391 - m394
• a: 10.9764 ± 0.0011 Å
• b: 9.4221 ± 0.001 Å
• c: 19.393 ± 0.002 Å
• α: 90°
• β: 91.608 ± 0.001°
• γ: 90°
• Cell volume: 2004.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes