Information card for entry 4024056

Structure parameters

• Formula: C7 H13 Cl N4
• Calculated formula: C7 H13 Cl N4
• SMILES: [Cl-].C1(=[NH+]CCN1)C=C1NCCN1
• Title of publication: Synthesis of C~2~-Symmetric Bisamidines: A New Type of Chiral Metal-Free Lewis Acid Analogue Interacting with Carbonyl Groups
• Authors of publication: Deniz Akalay; Gerd Dürner; Jan W. Bats; Michael Bolte; Michael W. Göbel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5618 - 5624
• a: 8.3429 ± 0.0012 Å
• b: 10.1851 ± 0.0011 Å
• c: 11.0769 ± 0.0018 Å
• α: 90°
• β: 92.149 ± 0.012°
• γ: 90°
• Cell volume: 940.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0814
• 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