Information card for entry 1520421

Structure parameters

• Formula: C10 H21 Cl3 N6 O
• Calculated formula: C10 H21 Cl3 N6 O
• SMILES: C1C[NH2+]CCN1c1ccc(c[nH+]1)NC(=[NH2+])N.O.[Cl-].[Cl-].[Cl-]
• Title of publication: C10H21Cl3N6O
• Authors of publication: Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 626
• a: 8.9934 ± 0.001 Å
• b: 10.0238 ± 0.0011 Å
• c: 10.5796 ± 0.0012 Å
• α: 97.045 ± 0.003°
• β: 107.44 ± 0.003°
• γ: 116.265 ± 0.004°
• Cell volume: 778.78 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1248
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No