Information card for entry 4320204

Structure parameters

• Common name: LB.001
• Chemical name: Benzo[2,1-c:3,4-c ]bis(1,2,3-thiaselenazole) Perchlorate
• Formula: C18 H6 Cl2 N6 O8 S6 Se6
• Calculated formula: C18 H6 Cl2 N6 O8 S6 Se6
• SMILES: c12c(ccc3c2S[Se]=N3)N=[Se]S1.[O-]Cl(=O)(=O)=O.c12c(ccc3c2S[Se]=N3)N=[Se]S1.c12c(ccc3c1S[Se]=N3)N=[Se]S2.[O-]Cl(=O)(=O)=O
• Title of publication: Benzo[2,1-c:3,4-c']bis(1,2,3-thiaselenazole) (BSe) and Its Charge Transfer Chemistry. Crystal and Electronic Structure of [BSe]3[ClO4]2
• Authors of publication: Leanne Beer; James F. Britten; A. Wallace Cordes; Owen P. Clements; Richard T. Oakley; Maren Pink; Robert W. Reed
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4705 - 4709
• a: 16.966 ± 0.01 Å
• b: 18.356 ± 0.011 Å
• c: 10.679 ± 0.004 Å
• α: 90°
• β: 110.27 ± 0.03°
• γ: 90°
• Cell volume: 3120 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.55942 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No