Information card for entry 4102191

Structure parameters

• Common name: HBPTSMe
• Formula: C6 H4 N3 S2 Se2
• Calculated formula: C6 H4 N3 S2 Se2
• Title of publication: Metallization of a Hypervalent Radical Dimer: Molecular and Band Perspectives
• Authors of publication: John S. Tse; Alicea A. Leitch; Xueyang Yu; Xuezhao Bao; Sijia Zhang; Qingqing Liu; Changqing Jin; Richard A. Secco; Serge Desgreniers; Yasuo Ohishi; Richard T. Oakley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4876 - 4886
• a: 4.5743 ± 0.00014 Å
• b: 12.67862 ± 0.00024 Å
• c: 13.8297 ± 0.0004 Å
• α: 90°
• β: 88.6518 ± 0.0026°
• γ: 90°
• Cell volume: 801.84 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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
• RFsqd: 0.11696
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.51446 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes