Information card for entry 7027530

Structure parameters

• Formula: C4 H10 Br2 Cl2 N2 Se
• Calculated formula: C4 H10 Br2 Cl2 N2 Se
• SMILES: [Se](Br)(Br)=C(N)N(C)C.ClCCl
• Title of publication: Reaction of dimethylselenourea and selenourea with dibromine to produce selenourea‒dibromine, the ‘T’-shaped 1:1 molecular adduct N,N-dimethyl-2-selenourea‒dibromine, its solvent of crystallisation-containing analogue and the unusual ionic compound 5[(H2N)(Me2N)CBr]+[SeBr6]2−[Se2Br9]−2[Br3]−. A low temperature crystallographic reinvestigation of N-methylbenzothiazole-2-selone‒dibromine
• Authors of publication: Boyle, Philip D.; Cross, Wendy I.; Godfrey, Stephen M.; McAuliffe, Charles A.; Pritchard, Robin G.; Teat, Simon J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 16
• Pages of publication: 2845
• a: 5.9721 ± 0.001 Å
• b: 22.241 ± 0.002 Å
• c: 8.9466 ± 0.001 Å
• α: 90°
• β: 104.503 ± 0.01°
• γ: 90°
• Cell volume: 1150.5 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• 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: 0.0861
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No