Information card for entry 1568906

Structure parameters

• Formula: C15 H24 N6 O3
• Calculated formula: C15 H24 N6 O3
• SMILES: C(C)(C)(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC#C)N=N#N
• Title of publication: Rational design and topochemical synthesis of polymorphs of a polymer.
• Authors of publication: Athiyarath, Vignesh; Mathew, Liby Ann; Zhao, Yakai; Khazeber, Ravichandran; Ramamurty, Upadrasta; Sureshan, Kana M.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5132 - 5140
• a: 11.153 ± 0.003 Å
• b: 9.171 ± 0.003 Å
• c: 18.019 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1843.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No