Information card for entry 7019343

Structure parameters

• Formula: C20 H18 Fe N2 O
• Calculated formula: C20 H18 Fe N2 O
• SMILES: [Fe]12345678([c]9([cH]2[cH]3[cH]4[cH]19)C(=c1nc(OC)cc1)c1[nH]ccc1)[cH]1[cH]7[cH]6[cH]5[cH]81
• Title of publication: Synthesis of electroactive multinuclear dipyrrinato complexes and Fe(iii) assisted formation of α-alkoxy substituted 5-ferrocenyldipyrromethenes.
• Authors of publication: Gupta, Rakesh Kumar; Pandey, Rampal; Sharma, Sanjeev; Pandey, Daya Shankar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 28
• Pages of publication: 8556 - 8566
• a: 8.2824 ± 0.0007 Å
• b: 10.4313 ± 0.0009 Å
• c: 18.7779 ± 0.0018 Å
• α: 90°
• β: 101.022 ± 0.009°
• γ: 90°
• Cell volume: 1592.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No