Information card for entry 7060620

Structure parameters

• Common name: 1-cyclopropyl-5H-tetrazole
• Chemical name: 1-cyclopropyl-5H-tetrazole
• Formula: C4 H6 N4
• Calculated formula: C4 H6 N4
• SMILES: n1(nnnc1)C1CC1
• Title of publication: Tailoring the properties of 3d transition metal complexes with different N-cycloalkyl-substituted tetrazoles
• Authors of publication: Braun, Vanessa; Wurzenberger, Maximilian H. H.; Weippert, Valentin; Stierstorfer, Jörg
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 11042 - 11050
• a: 4.9091 ± 0.0009 Å
• b: 6.622 ± 0.0008 Å
• c: 8.103 ± 0.002 Å
• α: 90°
• β: 99.75 ± 0.02°
• γ: 90°
• Cell volume: 259.61 ± 0.09 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No