Information card for entry 2240256

Structure parameters

• Chemical name: (<i>Z</i>)-1-(Ferrocenylethynyl)-10-(phenylimino)anthracen-9(10<i>H</i>)-one
• Formula: C32 H21 Fe N O
• Calculated formula: C32 H21 Fe N O
• SMILES: c1cc2c(c(c1)C#C[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=Nc2ccccc2)cccc1
• Title of publication: Crystal structure of (<i>Z</i>)-1-(ferrocenylethynyl)-10-(phenylimino)anthracen-9(10<i>H</i>)-one from synchrotron X-ray powder diffraction
• Authors of publication: Nishibori, Eiji; Aoyagi, Shinobu; Sakata, Makoto; Sakamoto, Ryota; Nishihara, Hiroshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 573 - 576
• a: 15.9542 ± 0.0003 Å
• b: 8.5087 ± 0.0002 Å
• c: 16.7212 ± 0.0004 Å
• α: 90°
• β: 99.07 ± 0.002°
• γ: 90°
• Cell volume: 2241.51 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Goodness-of-fit parameter for all reflections: 2.56
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.802 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes