Information card for entry 1513061

Structure parameters

• Common name: isophorone amino nitrimine
• Formula: C10 H22 N3 O3
• Calculated formula: C10 H22 N3 O3
• SMILES: O.O=N(=O)NC[C@]1(C[C@@H](N)CC(C)(C1)C)C.O.O=N(=O)NC[C@@]1(C[C@H](N)CC(C)(C1)C)C
• Title of publication: Heptachloroepoxides - theoretical versus experimental study of the embedded samples in the matrixes of organic crystals
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Journal of Inclusion Phenomena and Macrocyclic Chemistry
• Year of publication: 2013
• Journal volume: 76
• Pages of publication: 415
• a: 10.9481 ± 0.0015 Å
• b: 14.463 ± 0.003 Å
• c: 8.0063 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1267.7 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No