Information card for entry 7060784

Structure parameters

• Formula: C9 H18 N2 O
• Calculated formula: C9 H18 N2 O
• SMILES: O=C(NC1CCCCC1)N(C)C
• Title of publication: Reactivity of 1,3-dichloro-1,3-bis(dimethylamino)-propenium salts with primary amines
• Authors of publication: Land, Michael A.; Robertson, Katherine N.; Ylijoki, Kai E. O.; Clyburne, Jason A. C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 13558 - 13570
• a: 11.014 ± 0.003 Å
• b: 10.06 ± 0.002 Å
• c: 10.165 ± 0.002 Å
• α: 90°
• β: 117.45 ± 0.003°
• γ: 90°
• Cell volume: 999.5 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No