Information card for entry 2007872

Structure parameters

• Chemical name: 1,4-bis(imidazol-1-ylmethyl)benzene dihydrate
• Formula: C14 H18 N4 O2
• Calculated formula: C14 H18 N4 O2
• SMILES: c1cncn1Cc1ccc(Cn2ccnc2)cc1.O.O
• Title of publication: 1,4-Bis(imidazol-1-ylmethyl)benzene Dihydrate
• Authors of publication: Abrahams, Brendan F.; Hoskins, Bernard F.; Robson, Richard; Slizys, Damian A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1666 - 1668
• a: 4.669 ± 0.002 Å
• b: 9.622 ± 0.003 Å
• c: 16.377 ± 0.006 Å
• α: 90°
• β: 94.57 ± 0.05°
• γ: 90°
• Cell volume: 733.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.15
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.255
• Weighted residual factors for significantly intense reflections: 0.194
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.161
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No