Information card for entry 4341504

Structure parameters

• Formula: C21 H13 B I N3 S5
• Calculated formula: C21 H13 B I N3 S5
• SMILES: [I-].s1c2c([n]3c1Sc1sc4c([n]1[BH]3N1c3ccccc3SC1=S)cccc4)cccc2
• 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: 31.724 ± 0.005 Å
• b: 31.724 ± 0.005 Å
• c: 12.618 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 10998 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No