Information card for entry 4341503

Structure parameters

• Formula: C48 H38 B2 I3 N8 O2 S11 Sb
• Calculated formula: C48 H38 B2 I3 N8 O2 S11 Sb
• SMILES: I[Sb]12(I)(I)[S]=C3Sc4c(N3[BH](N3c5c(SC3=[S]2)cccc5)N2C(=[S]1)Sc1c2cccc1)cccc4.S1C2SC3Sc4ccccc4[N]=3[BH]([N]=2c2ccccc12)N1C(=S)Sc2ccccc12.O=CN(C)C.N(C=O)(C)C
• 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: 10.979 ± 0.005 Å
• b: 23.013 ± 0.005 Å
• c: 25.042 ± 0.005 Å
• α: 88.715 ± 0.005°
• β: 87.294 ± 0.005°
• γ: 82.975 ± 0.005°
• Cell volume: 6272 ± 3 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: 0.1472
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.2534
• Weighted residual factors for all reflections included in the refinement: 0.2728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No