Information card for entry 7027438

Structure parameters

• Formula: C46 H47 B Cl2 N2 W
• Calculated formula: C46 H47 B Cl2 N2 W
• SMILES: [W]12345(Cl)(Cl)([n]6ccc(cc6c6[n]1ccc(c6)C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and crystal structure of the 16 e− cationic tungsten(IV) complex [WCp*(4,4′-Me2bipy)Cl2]+BPh4− †
• Authors of publication: Cremer, Christian; Burger, Peter
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 12
• Pages of publication: 1967
• a: 11.672 ± 0.001 Å
• b: 16.362 ± 0.002 Å
• c: 21.122 ± 0.002 Å
• α: 90°
• β: 99.61 ± 0.01°
• γ: 90°
• Cell volume: 3977.2 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for all reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0363
• Goodness-of-fit parameter for all reflections: 0.991
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No