Information card for entry 2021416

Structure parameters

• Common name: Putrescine ethylenedinitramine
• Chemical name: Butane-1,4-diaminium (ethane-1,2-diyl)bis(nitroazanide)
• Formula: C6 H18 N6 O4
• Calculated formula: C6 H18 N6 O4
• SMILES: O=N([O-])=NCCN=N([O-])=O.[NH3+]CCCC[NH3+]
• Title of publication: Energetic propane-1,3-diaminium and butane-1,4-diaminium salts of <i>N</i>,<i>N</i>'-dinitroethylenediazanide: syntheses, crystal structures and thermal properties
• Authors of publication: Roodt, Gerhard T.; Uprety, Bhawna; Levendis, Demetrius C.; Arderne, Charmaine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 54 - 60
• a: 5.408 ± 0.003 Å
• b: 7.203 ± 0.004 Å
• c: 14.288 ± 0.008 Å
• α: 90°
• β: 98.03 ± 0.03°
• γ: 90°
• Cell volume: 551.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes