Information card for entry 4346023

Structure parameters

• Formula: C108 H98 As4 B8 F16 N6 O20 P8 Pt2
• Calculated formula: C108 H98 As4 B8 F16 N6 O20 P8 Pt2
• SMILES: [B]1(F)(F)O[P]23O[B](F)(F)O[P]45[Pt]673[P]3(O1)O[B](F)(F)O[P]6(O[B](F)(F)O4)O[P]14O[B](F)(F)O[P]6(O[B](F)(F)O[P]8(O2)O[B](F)(F)O[P](O3)(O[B](F)(F)O1)[Pt]7468)O5.c1(ccccc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Spin-orbit TDDFT electronic structure of diplatinum(II,II) complexes.
• Authors of publication: Záliš, Stanislav; Lam, Yan-Choi; Gray, Harry B.; Vlček, Antonín
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3491 - 3500
• a: 16.0077 ± 0.0005 Å
• b: 19.5713 ± 0.0007 Å
• c: 19.0271 ± 0.0006 Å
• α: 90°
• β: 96.5736 ± 0.0018°
• γ: 90°
• Cell volume: 5921.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No