Information card for entry 4341505

Structure parameters

• Formula: C40 H56 B Bi I3 N5 O S6
• Calculated formula: C40 H56 B Bi I3 N5 O S6
• SMILES: [Bi]12(I)(I)(I)[S]=C3N([BH](N4c5c(SC4=[S]1)cccc5)N1c4c(SC1=[S]2)cccc4)c1ccccc1S3.N(C=O)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: The stability of mercaptobenzothiazole based soft scorpionate complexes.
• Authors of publication: Rajasekharan-Nair, Rajeev; Moore, Dean; Kennedy, Alan R.; Reglinski, John; Spicer, Mark D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10276 - 10282
• a: 10.0704 ± 0.0004 Å
• b: 10.7107 ± 0.0006 Å
• c: 24.3308 ± 0.001 Å
• α: 83.541 ± 0.004°
• β: 87.005 ± 0.003°
• γ: 78.366 ± 0.004°
• Cell volume: 2552.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1397
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No