Information card for entry 4302784

Structure parameters

• Common name: [BzPPh3][Fe(II)(CN)2(CO)3I]
• Formula: C30 H22 Fe I N2 O3 P
• Calculated formula: C30 H22 Fe I N2 O3 P
• SMILES: [Fe](I)(C#[O])(C#[O])(C#[O])(C#N)C#N.[P+](Cc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Structure of Analogues for the Ni-Fe Site in Hydrogenase Enzymes
• Authors of publication: Jianfeng Jiang; Myriam Maruani; Jonathan Solaimanzadeh; Wenfeng Lo; Stephen A. Koch; Michelle Millar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6359 - 6361
• a: 12.668 ± 0.002 Å
• b: 19.525 ± 0.004 Å
• c: 12.402 ± 0.002 Å
• α: 90°
• β: 110.874 ± 0.003°
• γ: 90°
• Cell volume: 2866.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No