Information card for entry 4028071

Structure parameters

• Formula: C58 H56 F12 Fe2 N4 O12 S4
• Calculated formula: C58 H56 F12 Fe2 N4 O12 S4
• Title of publication: Extended π-Conjugated Molecules Derived from Naphthalene Diimides toward Organic Emissive and Semiconducting Materials
• Authors of publication: Yonghai Li; Guanxin Zhang; Ge Yang; Yunlong Guo; Chong'an Di; Xin Chen; Zitong Liu; Huiying Liu; Zhenzhen Xu; Wei Xu; Hongbing Fu; Deqing Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2926 - 2934
• a: 8.1138 ± 0.0012 Å
• b: 13.118 ± 0.002 Å
• c: 15.489 ± 0.003 Å
• α: 81.523 ± 0.007°
• β: 81.844 ± 0.007°
• γ: 73.917 ± 0.006°
• Cell volume: 1557.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No