Information card for entry 7119496

Structure parameters

• Formula: C8 H10 N4
• Calculated formula: C8 H10 N4
• SMILES: c1cc(CCc2cc[nH]n2)n[nH]1
• Title of publication: Accessing the inaccessible: discrete multinuclear coordination complexes and selective anion binding attainable only by tethering ligands together.
• Authors of publication: Ahmed, Basil M.; Mezei, Gellert
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 1029 - 1032
• a: 5.57982 ± 0.00008 Å
• b: 4.79015 ± 0.00007 Å
• c: 15.1644 ± 0.0002 Å
• α: 90°
• β: 94.0417 ± 0.0008°
• γ: 90°
• Cell volume: 404.309 ± 0.01 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No