Information card for entry 7011672

Structure parameters

• Formula: C56 H50 N6 O4 P2 W
• Calculated formula: C56 H46 N6 O4 P2 W
• SMILES: [W](=O)(C#N)(C#N)(C#N)(C#N)[n]1ccncc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O
• Title of publication: Crystal structures of mixed-ligand oxocyano complexes of molybdenum(IV) and tungsten(IV) and their reactivity towards molecular oxygen studied by IR spectroscopy
• Authors of publication: Dariusz Matoga; Janusz Szklarzewicz; Alina Samotus; Krzysztof Lewiński
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 3587 - 3592
• a: 13.605 ± 0.0002 Å
• b: 13.684 ± 0.0001 Å
• c: 16.894 ± 0.0003 Å
• α: 69.262 ± 0.0005°
• β: 89.202 ± 0.0005°
• γ: 61.895 ± 0.0005°
• Cell volume: 2549.61 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No