Information card for entry 4320234

Structure parameters

• Chemical name: Fe(CO)4[P(NC4H4)3]
• Formula: C16 H12 Fe N3 O4 P
• Calculated formula: C16 H12 Fe N3 O4 P
• SMILES: [Fe]([P](n1cccc1)(n1cccc1)n1cccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Hindered Axial-Equatorial Carbonyl Exchange in an Fe(CO)4(PR3) Complex of a Rigid Bicyclic Phosphine
• Authors of publication: Thomas S. Barnard; Mark R. Mason
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5001 - 5009
• a: 9.192 ± 0.0003 Å
• b: 10.247 ± 0.0008 Å
• c: 10.7407 ± 0.0003 Å
• α: 86.36 ± 0.005°
• β: 65.577 ± 0.004°
• γ: 88.141 ± 0.004°
• Cell volume: 919.26 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No