Information card for entry 7207761

Structure parameters

• Formula: C8 H10 Cl N3 O2
• Calculated formula: C8 H10 Cl N3 O2
• SMILES: [Cl-].O=C(N)C[n+]1cc(C(=O)N)ccc1
• Title of publication: Self-assembly of seven diamide-containing pyridinium salts via nonconventional C‒H⋯O hydrogen bonding catemers
• Authors of publication: Wu, An-Kai; Lee, Kwang-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 3424
• a: 5.3951 ± 0.0004 Å
• b: 8.1557 ± 0.0007 Å
• c: 11.4412 ± 0.0009 Å
• α: 80.447 ± 0.002°
• β: 84.791 ± 0.002°
• γ: 72.016 ± 0.002°
• Cell volume: 471.77 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0268
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No