Information card for entry 2004516

Structure parameters

• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: N#Cc1ccc(cc1)OCCCCCOc1ccc(cc1)C#N
• Title of publication: A Key Intermediate in the Synthesis of Pentamidine: 4,4'-[1,5-Pentanediylbis(oxy)]bisbenzonitrile
• Authors of publication: Ravikumar, K.; Mohan, K. C.; Roy, S.; Singh, A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 403 - 405
• a: 9.163 ± 0.001 Å
• b: 8.37 ± 0.001 Å
• c: 21.786 ± 0.003 Å
• α: 90°
• β: 96.95 ± 0.02°
• γ: 90°
• Cell volume: 1658.6 ± 0.4 ų
• Cell 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 significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No