Information card for entry 1518241

Structure parameters

• Common name: neikm03
• Formula: C6 H18 Cl2 Fe P2
• Calculated formula: C6 H18 Cl2 Fe P2
• SMILES: [Fe](Cl)(Cl)([P](C)(C)C)[P](C)(C)C
• Title of publication: A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(II)-N-heterocyclic carbene complexes.
• Authors of publication: Fillman, Kathlyn L.; Przyojski, Jacob A.; Al-Afyouni, Malik H; Tonzetich, Zachary J.; Neidig, Michael L.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1178 - 1188
• a: 7.6475 ± 0.0008 Å
• b: 12.4439 ± 0.0012 Å
• c: 15.3186 ± 0.0015 Å
• α: 102.743 ± 0.002°
• β: 95.406 ± 0.002°
• γ: 101.351 ± 0.002°
• Cell volume: 1379.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No