Information card for entry 7219404

Structure parameters

• Formula: C46 H50 Bi2 Br6 Cl12 N4 S2
• Calculated formula: C46 H50 Bi2 Br6 Cl12 N4 S2
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C)=[S][Bi]1(Br)(Br)[Br][Bi]([S]=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(Br)([Br]1)Br.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Heavier chalcogenone complexes of bismuth(III)trihalides: Potential catalysts for acylative cleavage of cyclic ethers
• Authors of publication: Katam, Srinivas; Suresh, Paladugu; Chatla, Naga Babu; Arruri, Sathyanarayana; Ganesan, Prabusankar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.961 ± 0.0005 Å
• b: 13.3493 ± 0.0006 Å
• c: 14.3207 ± 0.0007 Å
• α: 111.257 ± 0.005°
• β: 103.339 ± 0.004°
• γ: 97.547 ± 0.004°
• Cell volume: 1677.59 ± 0.16 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061477
• Residual factor for significantly intense reflections: 0.060488
• Weighted residual factors for all reflections included in the refinement: 0.165699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0313
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No