Information card for entry 4329877

Structure parameters

• Formula: C92 H73 Cl2 Fe N13 O20 P6
• Calculated formula: C92 H73 Cl2 Fe N13 O20 P6
• SMILES: [Fe]1234([n]5c(c6[n]4c(c4[n]3cccc4)cc(OP3(Oc4ccccc4)=NP(Oc4ccccc4)(Oc4ccccc4)=NP(Oc4ccccc4)(Oc4ccccc4)=N3)c6)cccc5)[n]3c(cc(OP4(Oc5ccccc5)=NP(Oc5ccccc5)(=NP(Oc5ccccc5)(Oc5ccccc5)=N4)Oc4ccccc4)cc3c3[n]1cccc3)c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].N#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Toward an Iron(II) Spin-Crossover Grafted Phosphazene Polymer
• Authors of publication: Ross J. Davidson; Eric W. Ainscough; Andrew M. Brodie; Geoffrey B. Jameson; Mark R. Waterland; Harry R. Allcock; Mark D. Hindenlang; Boujemaa Moubaraki; Keith S. Murray; Keith C. Gordon; Raphael Horvath; Guy N. L. Jameson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8307 - 8316
• a: 14.767 ± 0.003 Å
• b: 16.334 ± 0.003 Å
• c: 21.024 ± 0.004 Å
• α: 104.25 ± 0.03°
• β: 100.82 ± 0.03°
• γ: 91.04 ± 0.03°
• Cell volume: 4816.6 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No