Information card for entry 2021146

Structure parameters

• Common name: octaazacyclodecane
• Chemical name: 7,7,18,18-Tetraacetyl-4,10,15,21-tetraphenyl-1,2,4,6,8,10,12,13,15,17,19,21-dodecaazapentacyclo[17.3.0.02,6.08,12.013,17]docosan-3,5,9,11,14,16,20,22-octone
• Formula: C42 H32 N12 O12
• Calculated formula: C42 H32 N12 O12
• SMILES: C1(N2N(N3N(C(=O)N(C3=O)c3ccccc3)C(N3N(N4N1C(=O)N(C4=O)c1ccccc1)C(=O)N(C3=O)c1ccccc1)(C(=O)C)C(=O)C)C(=O)N(C2=O)c1ccccc1)(C(=O)C)C(=O)C
• Title of publication: Unanticipated formation of a novel octaazacyclodecane ring upon oxidation of a 1,1-bis-urazole
• Authors of publication: Breton, Gary W.; Martin, Kenneth L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 558 - 563
• a: 11.4603 ± 0.0012 Å
• b: 11.6052 ± 0.0013 Å
• c: 16.3587 ± 0.0018 Å
• α: 92.862 ± 0.002°
• β: 105.149 ± 0.002°
• γ: 97.497 ± 0.002°
• Cell volume: 2074.1 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes