Information card for entry 2016871

Structure parameters

• Chemical name: 1,4-bis(imidazol-1-ylmethyl)benzene dihydrate
• Formula: C14 H18 N4 O2
• Calculated formula: C14 H18 N4 O2
• SMILES: c1ncn(c1)Cc1ccc(cc1)Cn1cncc1.O.O
• Title of publication: A new polymorph of 1,4-bis(imidazol-1-ylmethyl)benzene dihydrate and its hydrogen-bonded fivefold interpenetrated CdSO~4~ network
• Authors of publication: Xu, Xing-Man; Su, Ping; Meng, Xiang-Gao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o675 - o678
• a: 10.7178 ± 0.0008 Å
• b: 17.9925 ± 0.0014 Å
• c: 15.3662 ± 0.0012 Å
• α: 90°
• β: 94.006 ± 0.002°
• γ: 90°
• Cell volume: 2956 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes