Information card for entry 2233719

Structure parameters

• Chemical name: 2,2'-Dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-diyl]dibenzimidazole hemihydrate
• Formula: C21 H23 Br2 N4 O0.5
• Calculated formula: C21 H23 Br2 N4 O0.5
• SMILES: BrCC(Cn1c(C)nc2c1cccc2)(Cn1c(C)nc2c1cccc2)CBr.O
• Title of publication: 2,2'-Dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-diyl]dibenzimidazole hemihydrate
• Authors of publication: Wang, Xing; Liu, Chun-Bo; Wang, Shen-Tang; Yan, Yong-Sheng; Liu, Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o856
• a: 12.647 ± 0.003 Å
• b: 8.1065 ± 0.0016 Å
• c: 20.58 ± 0.004 Å
• α: 90°
• β: 107.42 ± 0.03°
• γ: 90°
• Cell volume: 2013.2 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes