Information card for entry 2021415

Structure parameters

• Common name: Propylenediaminium ethylenedinitramine
• Chemical name: Propane-1,3-diaminium (ethane-1,2-diyl)bis(nitroazanide)
• Formula: C5 H16 N6 O4
• Calculated formula: C5 H16 N6 O4
• SMILES: O=N([O-])=NCCN=N([O-])=O.[NH3+]CCC[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: 12.3448 ± 0.0014 Å
• b: 9.9435 ± 0.0013 Å
• c: 16.9904 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2085.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes