Information card for entry 7028241

Structure parameters

• Formula: C47 H55 Br4 N3 Sn2
• Calculated formula: C47 H55 Br4 N3 Sn2
• SMILES: [Sn]12(Br)([N](=C(c3[n]1c(ccc3)C(=[N]2c1c(ccc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1)c1c(ccc(c1)C(C)(C)C)C(C)(C)C)[Br][Sn](Br)Br
• Title of publication: The tipping point of the inert pair effect: experimental and computational comparison of In(I) and Sn(II) bis(imino)pyridine complexes.
• Authors of publication: Jurca, Titel; Hiscock, Landon K.; Korobkov, Ilia; Rowley, Christopher N.; Richeson, Darrin S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 690 - 697
• a: 14.8198 ± 0.0002 Å
• b: 19.1524 ± 0.0003 Å
• c: 16.9799 ± 0.0003 Å
• α: 90°
• β: 91.224 ± 0.001°
• γ: 90°
• Cell volume: 4818.39 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No