Information card for entry 2233190

Structure parameters

• Chemical name: 3,14-Dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane‒ (naphthalen-1-yl)methanol (1/2)
• Formula: C42 H60 N4 O2
• Calculated formula: C42 H60 N4 O2
• SMILES: C[C@@H]1CCN[C@H]2CCCC[C@@H]2N[C@H](CCN[C@H]2[C@H](N1)CCCC2)C.OCc1cccc2c1cccc2.OCc1cccc2c1cccc2
• Title of publication: 3,14-Dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane‒(naphthalen-1-yl)methanol (1/2)
• Authors of publication: Choi, Jong-Ha; Subhan, Md Abdus; Ryoo, Keon Sang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o102
• a: 8.9706 ± 0.0004 Å
• b: 9.4967 ± 0.0006 Å
• c: 10.558 ± 0.0005 Å
• α: 92.5 ± 0.004°
• β: 97.961 ± 0.004°
• γ: 96.666 ± 0.004°
• Cell volume: 883.13 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes