Information card for entry 1503058

Structure parameters

• Formula: C72 H50 Fe2 O2
• Calculated formula: C72 H50 Fe2 O2
• SMILES: [Fe]12345678([cH]9[c]1([cH]2[cH]7[cH]89)C#Cc1c2Oc7c(cccc7C#Cc7c8c(c(c9c7cccc9)C#Cc7c9Oc%10c(C#C[c]%11%12[cH]%13[Fe]%14%15%16%17%18%19%11([cH]%11[cH]%14[cH]%15[cH]%17[cH]%16%11)[cH]%12[cH]%18[cH]%13%19)cccc%10C(c9ccc7)(C)C)cccc8)C(c2ccc1)(C)C)[cH]1[cH]3[cH]4[cH]6[cH]51
• Title of publication: Synthesis of anthracene-stacked oligomers and polymer.
• Authors of publication: Morisaki, Yasuhiro; Sawamura, Toshiyuki; Murakami, Takuya; Chujo, Yoshiki
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 3188 - 3191
• a: 14.141 ± 0.002 Å
• b: 10.6057 ± 0.0017 Å
• c: 18.01 ± 0.003 Å
• α: 90°
• β: 109.354 ± 0.007°
• γ: 90°
• Cell volume: 2548.4 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.1215
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No