Information card for entry 1519451

Structure parameters

• Common name: Spiro-OMeTAD
• Chemical name: 2,2,7,7-tetrakis(N,N-di-p-methoxyphenylamine)-9,9-spirobifluorene
• Formula: C84 H70.5 Cl0.5 N4 O8
• Calculated formula: C84 H70.5 Cl0.5 N4 O8
• SMILES: Clc1ccccc1.O(c1ccc(N(c2cc3C4(c5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc5c5ccc(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: A simple spiro-type hole transporting material for efficient perovskite solar cells
• Authors of publication: Ganesan, Paramaguru; Fu, Kunwu; Gao, Peng; Raabe, Ines; Schenk, Kurt; Scopelliti, Rosario; Luo, Jingshan; Wong, Lydia H.; Grätzel, Michael; Nazeeruddin, Mohammad Khaja
• Journal of publication: Energy Environ. Sci.
• Year of publication: 2015
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1986
• a: 13.1111 ± 0.0007 Å
• b: 16.1465 ± 0.0007 Å
• c: 16.9214 ± 0.0009 Å
• α: 75.2 ± 0.004°
• β: 85.67 ± 0.004°
• γ: 75.891 ± 0.004°
• Cell volume: 3358.6 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No