Information card for entry 2235008

Structure parameters

• Chemical name: 3,3,3',3'-Tetramethyl-6,6'-bis[(pyridin-4-yl)methoxy]-1,1'-spirobiindane monohydrate
• Formula: C33 H36 N2 O3
• Calculated formula: C33 H36 N2 O3
• SMILES: O(c1cc2C3(c4cc(OCc5ccncc5)ccc4C(C3)(C)C)CC(c2cc1)(C)C)Cc1ccncc1.O
• Title of publication: 3,3,3',3'-Tetramethyl-6,6'-bis[(pyridin-4-yl)methoxy]-1,1'-spirobiindane monohydrate
• Authors of publication: Zhang, Ya-Jie; Sun, Yan; Gao, Shu-Mei; Jiang, Xiao-Qing; Deng, Yu-Heng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1763 - o1764
• a: 6.0101 ± 0.0012 Å
• b: 10.724 ± 0.002 Å
• c: 22.156 ± 0.004 Å
• α: 81.92 ± 0.03°
• β: 87.17 ± 0.03°
• γ: 77.22 ± 0.03°
• Cell volume: 1378.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0826
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes