Information card for entry 2019031

Structure parameters

• Common name: 1,4-bis(ferrocenylphenylethynyl)anthraquinone
• Chemical name: 1,4-Bis[2-(4-ferrocenylphenyl)ethynyl]anthraquinone
• Formula: C50 H32 Fe2 O2
• Calculated formula: C50 H32 Fe2 O2
• SMILES: c1c(c2c(c(c1)C#Cc1ccc(cc1)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)C(=O)c1c(C2=O)cccc1)C#Cc1ccc(cc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: 1,4-Bis[2-(4-ferrocenylphenyl)ethynyl]anthraquinone from synchrotron X-ray powder diffraction
• Authors of publication: Sachiko, Maki; Nishibori, Eiji; Aoyagi, Shinobu; Sakata, Makoto; Takata, Masaki; Kondo, Mio; Murata, Masaki; Sakamoto, Ryota; Nishihara, Hiroshi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 696 - 703
• a: 7.5426 ± 0.0001 Å
• b: 10.1265 ± 0.0001 Å
• c: 23.282 ± 0.0003 Å
• α: 92.5207 ± 0.0012°
• β: 95.7302 ± 0.0014°
• γ: 97.0177 ± 0.0011°
• Cell volume: 1753.3 ± 0.04 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.034
• Goodness-of-fit parameter for all reflections: 1.44
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.00123 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No