Information card for entry 2212256

Structure parameters

• Chemical name: 1,1',3,3'-tetramethyl-1,1',2,2',3,3',4,4'-octahydro-6,6-(1,4,7,10- tetraazacyclododecane-1,7-diyl)dipyrimidine-2,2',4,4'-tetraone acetonitrile disolvate
• Formula: C24 H38 N10 O4
• Calculated formula: C24 H38 N10 O4
• SMILES: O=C1C=C(N2CCNCCN(CCNCC2)C2=CC(=O)N(C(=O)N2C)C)N(C(=O)N1C)C.CC#N.CC#N
• Title of publication: 1,7-Bis(1,3-dimethyluracil-6-yl)-1,4,7,10-tetraazacyclododecane acetonitrile disolvate at 100 K
• Authors of publication: Uchida, Akira; Komori, Ayako; Watanabe, Soichiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o648 - o649
• a: 24.2718 ± 0.0018 Å
• b: 7.5477 ± 0.0006 Å
• c: 14.3193 ± 0.0011 Å
• α: 90°
• β: 92.451 ± 0.001°
• γ: 90°
• Cell volume: 2620.8 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes