Information card for entry 7006472

Structure parameters

• Common name: 1,1'-(2-pyrimidyl)ferrocene
• Chemical name: 1,1'-(2-pyrimidyl)ferrocene
• Formula: C18 H14 Fe N4
• Calculated formula: C18 H14 Fe N4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1ncccn1)[c]1(c2ncccn2)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Metal complexes from 1,1'-di(pyrazinyl)ferrocene: coordination polymers and bridged diferrocenes.
• Authors of publication: Mochida, Tomoyuki; Okazawa, Kazuya; Horikoshi, Ryo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 5
• Pages of publication: 693 - 704
• a: 19.5306 ± 0.0019 Å
• b: 5.9972 ± 0.0006 Å
• c: 12.6084 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1476.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No