Information card for entry 7027529

Structure parameters

• Formula: C3 H8 Br2 N2 Se
• Calculated formula: C3 H8 Br2 N2 Se
• SMILES: [Se](Br)(Br)=C(N)N(C)C
• 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: 6.0102 ± 0.0004 Å
• b: 15.6972 ± 0.0011 Å
• c: 8.7387 ± 0.0006 Å
• α: 90°
• β: 102.25 ± 0.002°
• γ: 90°
• Cell volume: 805.67 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.6875 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No