Information card for entry 4083361

Structure parameters

• Formula: C45 H28 Fe N4
• Calculated formula: C45 H28 Fe N4
• SMILES: [Fe]12345678([c]9(n%10nnc(c%10)c%10ccc%11ccc%12cccc%13ccc%10c%11c%12%13)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)/N=C/c1ccc2ccc3cccc4ccc1c2c34
• Title of publication: Ferrocene‒Triazole‒Pyrene Triads as Multichannel Heteroditopic Recognition Receptors for Anions, Cations and Ion Pairs
• Authors of publication: González, Mar\?ía del Carmen; Otón, Francisco; Orenes, Raúl A.; Espinosa, Arturo; Tárraga, Alberto; Molina, Pedro
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2837
• a: 14.1065 ± 0.0009 Å
• b: 14.2546 ± 0.0009 Å
• c: 14.9963 ± 0.001 Å
• α: 82.449 ± 0.002°
• β: 82.068 ± 0.002°
• γ: 86.263 ± 0.002°
• Cell volume: 2957.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1154
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No