Information card for entry 7006127

Structure parameters

• Formula: C17 H13 Fe N O
• Calculated formula: C17 H13 Fe N O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1oc2ccccc2n1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Cucurbit[7]uril-included neutral intramolecular charge-transfer ferrocene derivatives.
• Authors of publication: Feng, Ke; Wu, Li-Zhu; Zhang, Li-Ping; Tung, Chen-Ho
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 36
• Pages of publication: 3991 - 3994
• a: 6.1798 ± 0.0011 Å
• b: 14.148 ± 0.003 Å
• c: 15.437 ± 0.003 Å
• α: 87.978 ± 0.003°
• β: 80.15 ± 0.003°
• γ: 84.116 ± 0.003°
• Cell volume: 1322.6 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No