Information card for entry 2232071

Structure parameters

• Chemical name: 10,21-dimethyl-2,7,13,18-tetraphenyl-3,6,14,17- tetraazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),2,6,8(24),9,11,13,17,19,21- decaene-23,24-diol cyclohexane 0.33-solvate
• Formula: C48 H44 N4 O2
• Calculated formula: C48 H44 N4 O2
• SMILES: C1CCCCC1.c1(c2cc(cc1C(=NCCN=C(c1c(c(cc(c1)C)C(=NCCN=C2c1ccccc1)c1ccccc1)O)c1ccccc1)c1ccccc1)C)O
• Title of publication: 10,21-Dimethyl-2,7,13,18-tetraphenyl-3,6,14,17-tetraazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),2,6,8(24),9,11,13,17,19,21-decaene-23,24-diol cyclohexane 0.33-solvate
• Authors of publication: Asatkar, Ashish K.; Verma, Vinay K.; Jain, Tripti A.; Singh, Rajendra; Gupta, Sushil K.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2724 - o2725
• a: 28.0966 ± 0.0002 Å
• b: 28.0966 ± 0.0002 Å
• c: 16.0265 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10956.6 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes