Information card for entry 7151196

Structure parameters

• Formula: C18 H26 Cl6 D6 N6
• Calculated formula: C18 H32 Cl6 N6
• SMILES: C12=[N+]3CCCN2CCCN1CN1C2=[N+](CCCN2CCC1)C3.C(Cl)Cl.[Cl-].C(Cl)Cl.[Cl-]
• Title of publication: Nucleophilic activity of a linked bis{guanidine} leading to formation of a dicationic C4N4-heterocycle.
• Authors of publication: Coles, Martyn P.; Lee, Steven F.; Oakley, Sarah H.; Estiu, Guillermina; Hitchcock, Peter B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 24
• Pages of publication: 3909 - 3911
• a: 18.3557 ± 0.0005 Å
• b: 10.5375 ± 0.0003 Å
• c: 13.167 ± 0.0003 Å
• α: 90°
• β: 103.55 ± 0.001°
• γ: 90°
• Cell volume: 2475.91 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No