Information card for entry 4035291

Structure parameters

• Formula: C12 H14 N6
• Calculated formula: C12 H14 N6
• Title of publication: Sequential Pd(0)/Fe(III) Catalyzed Azide-Isocyanide Coupling/Cyclization Reaction: One-Pot Synthesis of Aminotetrazoles.
• Authors of publication: Pathare, Ramdas S.; Ansari, Arshad J.; Verma, Sarika; Maurya, Anand; Maurya, Antim K.; Agnihotri, Vijai K.; Sharon, Ashoke; Pardasani, Ram T.; Sawant, Devesh M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9530 - 9537
• a: 8.5723 ± 0.0005 Å
• b: 7.0541 ± 0.0004 Å
• c: 10.5423 ± 0.0005 Å
• α: 90°
• β: 103.424 ± 0.006°
• γ: 90°
• Cell volume: 620.07 ± 0.06 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1991
• Weighted residual factors for all reflections included in the refinement: 0.2566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No