Information card for entry 4113829

Structure parameters

• Formula: C49 H55 B Cl4 N4 W
• Calculated formula: C49 H55 B Cl4 N4 W
• SMILES: [W]12345(Cl)(Cl)([n]6ccc(N(C)C)cc6c6[n]1ccc(N(C)C)c6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.ClCCl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Magnetic Properties of Cationic Tungsten(IV) Half Sandwich Compounds: Experimental and Theoretical Study of a Solvent and Ligand Stabilized Singlet Ground State Leading to a Thermally Induced Singlet-Triplet Spin State Interconversion
• Authors of publication: Christian Cremer; Peter Burger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7664 - 7677
• a: 12.93 ± 0.001 Å
• b: 20.888 ± 0.002 Å
• c: 17.632 ± 0.002 Å
• α: 90°
• β: 108.45 ± 0.01°
• γ: 90°
• Cell volume: 4517.3 ± 0.8 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for all reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.0609
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No