Information card for entry 1547667

Structure parameters

• Formula: C12 H12 N12
• Calculated formula: C12 H12 N12
• SMILES: n12nnc(c2)Cn2nnc(c2)Cn2nnc(c2)Cn2nnc(C1)c2
• Title of publication: Calix[n]triazoles and Related Conformational Studies.
• Authors of publication: Kim, Illan; Ko, Kyoung Chul; Lee, Woo Ram; Cho, Jihee; Moon, Jong Hun; Moon, Dohyun; Sharma, Amit; Lee, Jin Yong; Kim, Jong Seung; Kim, Sanghee
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5509 - 5512
• a: 8.7126 ± 0.0009 Å
• b: 5.5052 ± 0.0006 Å
• c: 14.9132 ± 0.0018 Å
• α: 90°
• β: 101.476 ± 0.008°
• γ: 90°
• Cell volume: 701.01 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.208
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No