Information card for entry 4338674

Structure parameters

• Formula: C20 H45 Cl2 Fe N P2
• Calculated formula: C20 H45 Cl2 Fe N P2
• SMILES: [Fe]12(Cl)(Cl)[P](CC[NH]2CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Flexible Binding of PNP Pincer Ligands to Monomeric Iron Complexes.
• Authors of publication: Fillman, Kathlyn L.; Bielinski, Elizabeth A.; Schmeier, Timothy J.; Nesvet, Jared C.; Woodruff, Tessa M.; Pan, Cassie J.; Takase, Michael K.; Hazari, Nilay; Neidig, Michael L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 6066 - 6072
• a: 7.06003 ± 0.00017 Å
• b: 14.9363 ± 0.0005 Å
• c: 12.5084 ± 0.0009 Å
• α: 90°
• β: 91.448 ± 0.006°
• γ: 90°
• Cell volume: 1318.6 ± 0.11 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No