Information card for entry 7247267

Structure parameters

• Formula: C14 H20 N6
• Calculated formula: C14 H20 N6
• SMILES: c1n(cnn1)CC12CCC(CC1)(CC2)Cn1cnnc1
• Title of publication: Di-triazole boat conformation leads to metal–organic nanotube while chair conformation leads to coordination polymer
• Authors of publication: Nalaoh, Phattananawee; Jenkins, David M.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 35
• Pages of publication: 4929 - 4933
• a: 12.7466 ± 0.001 Å
• b: 17.0131 ± 0.0012 Å
• c: 6.1821 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1340.65 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No