Information card for entry 7210611

Structure parameters

• Common name: Fe(acacPy)3 - TFDIB
• Formula: C37 H31 Cl3 F4 Fe I2 N3 O6
• Calculated formula: C37 H31 Cl3 F4 Fe I2 N3 O6
• SMILES: [Fe]123(OC(=C(C(=[O]1)C)c1ccncc1)C)(OC(=C(C(=[O]2)C)c1ccncc1)C)[O]=C(C)C(=C(O3)C)c1ccncc1.Ic1c(F)c(F)c(I)c(F)c1F.ClC(Cl)Cl
• Title of publication: 3-(4-Pyridyl)-2,4-pentanedione – a bridge between coordinative, halogen, and hydrogen bonds
• Authors of publication: Merkens, Carina; Pan, Fangfang; Englert, Ulli
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 8153
• a: 7.633 ± 0.0004 Å
• b: 16.4167 ± 0.0008 Å
• c: 18.6385 ± 0.0009 Å
• α: 113.341 ± 0.0006°
• β: 98.4034 ± 0.0007°
• γ: 95.2702 ± 0.0007°
• Cell volume: 2092.38 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No