Information card for entry 2237871

Structure parameters

• Chemical name: 5-{4'-[(5-Benzyl-2<i>H</i>-tetrazol-2-yl)methyl]biphenyl-2-yl}-1<i>H</i>-tetrazole monohydrate
• Formula: C22 H20 N8 O
• Calculated formula: C22 H20 N8 O
• SMILES: O.n1n(nnc1Cc1ccccc1)Cc1ccc(cc1)c1c(c2[nH]nnn2)cccc1
• Title of publication: 5-{4'-[(5-Benzyl-2<i>H</i>-tetrazol-2-yl)methyl]biphenyl-2-yl}-1<i>H</i>-tetrazole monohydrate
• Authors of publication: Meti, Gangadhar Y.; Jeyaseelan, S.; Kamble, R. R.; Dorababu, Atakuri; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o743 - o744
• a: 14.7659 ± 0.0004 Å
• b: 7.6507 ± 0.0003 Å
• c: 18.2922 ± 0.0005 Å
• α: 90°
• β: 97.153 ± 0.002°
• γ: 90°
• Cell volume: 2050.38 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes