Information card for entry 7205833

Structure parameters

• Formula: C12 H28 N8 O4
• Calculated formula: C12 H28 N8 O4
• SMILES: C1COCC[NH2+]CCOCCOCC[NH2+]CCO1.N#N=[N-].N#N=[N-]
• Title of publication: The azide anion as a building block in crystal engineering from a charge density point of view
• Authors of publication: Bushmarinov, Ivan S.; Nabiev, Orudzh G.; Kostyanovsky, Remir G.; Antipin, Mikhail Yu.; Lyssenko, Konstantin A.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2930
• a: 7.6036 ± 0.0001 Å
• b: 8.548 ± 0.0001 Å
• c: 13.8275 ± 0.0002 Å
• α: 90°
• β: 90.3164 ± 0.0007°
• γ: 90°
• Cell volume: 898.71 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.074
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No