Information card for entry 2100957

Structure parameters

• Formula: C11 H14 Br N5 S
• Calculated formula: C11 H14 Br N5 S
• SMILES: N#C/N=C(/NCCSCc1ncccc1Br)NC
• Title of publication: Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine
• Authors of publication: Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 3
• Pages of publication: 547 - 559
• a: 10.928 ± 0.004 Å
• b: 9.183 ± 0.002 Å
• c: 14.229 ± 0.008 Å
• α: 90°
• β: 100.4 ± 0.8°
• γ: 90°
• Cell volume: 1404 ± 4 ų
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No