Information card for entry 2225982

Structure parameters

• Chemical name: 3,3'-(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane- 1,8-diyl)dipropanonitrile methanol disolvate
• Formula: C24 H50 N6 O2
• Calculated formula: C24 H50 N6 O2
• SMILES: N#CCCN1CCNC(C)(C)C[C@H](C)N(CCNC(C[C@H]1C)(C)C)CCC#N.CO.CO
• Title of publication: 3,3'-(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,8-diyl)dipropanonitrile methanol disolvate
• Authors of publication: Hao, Cheng-Jun; Zhang, Yan-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1089
• a: 11.8705 ± 0.0016 Å
• b: 8.4448 ± 0.0011 Å
• c: 13.4942 ± 0.0018 Å
• α: 90°
• β: 94.097 ± 0.002°
• γ: 90°
• Cell volume: 1349.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes