Information card for entry 2101532

Structure parameters

• Chemical name: N-Phenyl-imidocarbonimidic diamide (1-Phenylbiguanide)
• Formula: C8 H11 N5
• Calculated formula: C8 H11 N5
• SMILES: NC(=N\c1ccccc1)/N=C(N)N
• Title of publication: Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes
• Authors of publication: Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 509 - 518
• a: 9.781 ± 0.002 Å
• b: 35.04 ± 0.005 Å
• c: 11 ± 0.002 Å
• α: 90°
• β: 97.72 ± 0.01°
• γ: 90°
• Cell volume: 3735.8 ± 1.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.073
• Goodness-of-fit parameter for significantly intense reflections: 1.63
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No