Information card for entry 1557590

Structure parameters

• Common name: (E)-[7-(Ferrocenylmethylene)-4,5,6,7-tetrahydro-1-methyl- 1H-indazol-3-yl]ferrocene
• Formula: C29 H28 Fe2 N2
• Calculated formula: C29 Fe2 N2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C1\CCCc2c1n(nc2[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and Crystal Structure of (E)-[7-(Ferrocenylmethylene)-4,5,6,7-tetrahydro-1-methyl- 1H-indazol-3-yl]ferrocene, C29H28Fe2N2
• Authors of publication: Bozak, Richard E.; Coleman, Thomas; Husebye, Steinar; Lindeman, Sergey V.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 842 - 844
• a: 9.788 ± 0.003 Å
• b: 10.185 ± 0.006 Å
• c: 11.213 ± 0.003 Å
• α: 83.82 ± 0.04°
• β: 81.25 ± 0.02°
• γ: 85.72 ± 0.04°
• Cell volume: 1096.5 ± 0.8 ų
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No