Information card for entry 7009308

Structure parameters

• Formula: C46 H46 Cl N8 O4 Tl3
• Calculated formula: C46 H40 Cl N8 O4 Tl3
• SMILES: c1([n]nnn1)c1c(c2nnnn2[Tl](c2ccccc2)c2ccccc2)cccc1.c1(ccccc1)[Tl]([Cl][Tl](c1ccccc1)c1ccccc1)c1ccccc1.OC.O.OC.O
• Title of publication: Thallium(I)- and organothallium(III)-substituted mono-, bis- and tris-tetrazoles: synthesis and supramolecular structures
• Authors of publication: Bhandari, Sonali; Mahon, Mary F.; Molloy, Kieran C.; Palmer, Julie S.; Sayers, Stephen F.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1053
• a: 11.041 ± 0.002 Å
• b: 17.52 ± 0.005 Å
• c: 12.406 ± 0.002 Å
• α: 90°
• β: 105.21 ± 0.02°
• γ: 90°
• Cell volume: 2315.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.159
• Weighted residual factors for significantly intense reflections: 0.1319
• Goodness-of-fit parameter for all reflections: 1.111
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.7093 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No