Information card for entry 2005836

Structure parameters

• Chemical name: 1,2-di(o-methyl-phenyl)-3,3-(oxydiethyl)-guanidine hydrochloride monohydrate
• Formula: C19 H26 Cl N3 O2
• Calculated formula: C19 H26 Cl N3 O2
• SMILES: [Cl-].O.c1(ccccc1C)NC(Nc1ccccc1C)=[N+]1CCOCC1
• Title of publication: 3,3-(Oxydiethyl)-1,2-di(<i>o</i>-methylphenyl)guanidinium Chloride Monohydrate
• Authors of publication: Sudha, L.; Subramanian, K.; Senthil Selvan, J.; Steiner, Th.; Koellner, G.; Ramdas, K.; Srinivasan, N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3238 - 3240
• a: 7.97 ± 0.002 Å
• b: 14.544 ± 0.003 Å
• c: 16.502 ± 0.004 Å
• α: 90°
• β: 100.58 ± 0.05°
• γ: 90°
• Cell volume: 1880.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.111
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No