Information card for entry 4032870

Structure parameters

• Formula: C10 H12 N8
• Calculated formula: C10 H12 N8
• SMILES: n1[nH]ccc1C(c1c[nH]nc1N)c1c[nH]nc1N
• Title of publication: Reaction of Amines with Aldehydes and Ketones Revisited: Access To a Class of Non-Scorpionate Tris(pyrazolyl)methane and Related Ligands.
• Authors of publication: Ahmed, Basil M.; Rudell, Nicholas A.; Soto, Ixtlazihuatl; Mezei, Gellert
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10549 - 10562
• a: 4.714 ± 0.0001 Å
• b: 9.5506 ± 0.0003 Å
• c: 12.6537 ± 0.0003 Å
• α: 80.792 ± 0.002°
• β: 86.831 ± 0.002°
• γ: 76.742 ± 0.002°
• Cell volume: 547.26 ± 0.03 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No