Information card for entry 4076904

Structure parameters

• Formula: C17 H18 Fe N5 O4 P
• Calculated formula: C17 H18 Fe N5 O4 P
• SMILES: [Fe]1234([P](OC)(OC)OC)(n5nc(nn5)c5ccc(C#N)cc5)(C#[O])[cH]5[cH]2[cH]1[cH]3[cH]45
• Title of publication: Interannular Conjugation in New Iron(II) 5-Aryl Tetrazolate Complexes
• Authors of publication: Palazzi, Antonio; Stagni, Stefano; Bordoni, Silvia; Monari, Magda; Selva, Simona
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 3774
• a: 7.6329 ± 0.0004 Å
• b: 18.013 ± 0.0008 Å
• c: 14.7402 ± 0.0007 Å
• α: 90°
• β: 98.927 ± 0.002°
• γ: 90°
• Cell volume: 2002.1 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.113
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No