Information card for entry 1548581

Structure parameters

• Formula: C81 H68 N4 O8
• Calculated formula: C81 H68 N4 O8
• SMILES: O(c1ccc(N(c2cc3C4(c5c(ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)c5)c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc45)c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4c3cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering
• Authors of publication: Dong Shi; Xiang Qin; Yuan Li; Yao He; Cheng Zhong; Jun Pan; Huanli Dong; Wei Xu; Tao Li; Wenping Hu; Jean-Luc Bredas; Osman M. Bakr
• Journal of publication: Science Advances
• Year of publication: 2016
• Journal volume: 2
• Pages of publication: 1501491
• a: 13.6605 ± 0.0017 Å
• b: 14.7195 ± 0.0018 Å
• c: 17.277 ± 0.002 Å
• α: 86.231 ± 0.005°
• β: 68.978 ± 0.005°
• γ: 80.007 ± 0.005°
• Cell volume: 3193.5 ± 0.7 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 143.99 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: 0.0445
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0467
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No