Information card for entry 7127614

Structure parameters

• Formula: C34 H60 Fe K N2 O6 P2
• Calculated formula: C34 H60 Fe K N2 O6 P2
• SMILES: [Fe]12345678([p]9[c]1([c]2([c]3([c]49C)C)C)C)[p]1[c]5([c]6([c]7([c]81C)C)C)C.[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• Title of publication: Low-spin 1,1'-diphosphametallocenates of chromium and iron.
• Authors of publication: Greer, Samuel M.; Üngor, Ökten; Beattie, Ross J.; Kiplinger, Jaqueline L.; Scott, Brian L.; Stein, Benjamin W.; Goodwin, Conrad A. P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 595 - 598
• a: 10.1947 ± 0.0002 Å
• b: 14.2373 ± 0.0004 Å
• c: 15.0677 ± 0.0003 Å
• α: 62.275 ± 0.002°
• β: 85.84 ± 0.002°
• γ: 87.045 ± 0.002°
• Cell volume: 1930.42 ± 0.08 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.054
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No