Information card for entry 7006442

Structure parameters

• Formula: C23 H14 Cl2 Fe2 N2 O8
• Calculated formula: C23 H14 Cl2 Fe2 N2 O8
• SMILES: [Fe]12([Fe]([n]3[n]1c(c1c(c3)cccc1)c1ccc(OC)cc1)(C2=O)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].ClCCl
• Title of publication: Unusual reactions of [{micro-(phthalazine-N2:N3)}Fe2(micro-CO)(CO)6] with organolithium reagents. A novel coordination mode of 1,2-diazane diiron carbonyl compounds.
• Authors of publication: Xiao, Nu; Xu, Qiang; Sun, Jie; Chen, Jiabi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 4
• Pages of publication: 603 - 608
• a: 10.1738 ± 0.001 Å
• b: 10.2354 ± 0.001 Å
• c: 12.7042 ± 0.0013 Å
• α: 85.943 ± 0.002°
• β: 86.833 ± 0.002°
• γ: 79.76 ± 0.002°
• Cell volume: 1297.4 ± 0.2 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: 0.1104
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No