Information card for entry 7207732

Structure parameters

• Formula: C12 H20 N14 O14
• Calculated formula: C12 H20 N14 O14
• SMILES: C12C3N([C@H]4[C@@H](N3N(=O)=O)N([C@H]([C@@H](N2N(=O)=O)N4N(=O)=O)N1N(=O)=O)N(=O)=O)N(=O)=O.O=CN(C)C.CN(C)C=O
• Title of publication: Crystal engineering of energetic materials: Co-crystals of CL-20
• Authors of publication: Millar, David I. A.; Maynard-Casely, Helen E.; Allan, David R.; Cumming, Adam S.; Lennie, Alistair R.; Mackay, Alexandra J.; Oswald, Iain D. H.; Tang, Chiu C.; Pulham, Colin R.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 3742
• a: 7.7843 ± 0.0016 Å
• b: 12.857 ± 0.003 Å
• c: 13.002 ± 0.003 Å
• α: 113.73 ± 0.03°
• β: 106.34 ± 0.03°
• γ: 92.43 ± 0.03°
• Cell volume: 1125.1 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections: 0.1639
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No