Information card for entry 2205317

Structure parameters

• Chemical name: 5-[4'-(Bromomethyl)biphenyl-2-yl]-2-trityl-2H-tetrazole
• Formula: C33 H25 Br N4
• Calculated formula: C33 H25 Br N4
• SMILES: n1(nc(nn1)c1c(cccc1)c1ccc(cc1)CBr)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 5-[4'-(Bromomethyl)biphenyl-2-yl]-2-trityl-2<i>H</i>-tetrazole
• Authors of publication: Nagaraj, Basavegowda; Narasegowda, Rajenahally S.; Yathirajan, Hemmige S.; Gaonkar, Santhosh L.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o767 - o768
• a: 10.615 ± 0.0006 Å
• b: 14.914 ± 0.0005 Å
• c: 17.3961 ± 0.0009 Å
• α: 90°
• β: 102.263 ± 0.004°
• γ: 90°
• Cell volume: 2691.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes