Information card for entry 4323419

Structure parameters

• Formula: C12 H12 O3 Se W
• Calculated formula: C12 H12 O3 Se W
• SMILES: [W]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])(C#[O])[Se]CC(=C)C
• Title of publication: Organometallic Selenolates. 5.1 Synthesis and Complexing Properties of 2-Propene- and 2-Methyl-2-propeneselenolato Molybdenum and Tungsten Compounds. Crystal Structures of cp(CO)3WSeCH2C(CH3)CH2, [cp(CO)2MoSeCH2C(CH3)CH2]2, [cp(CO)3Mo(μ-SeCH2C(CH3)CH2)W(CO)5], [cp(CO)3Mo(μ-SeCH2C(CH3)CH2)Mo(CO)5], and [cp(CO)3Mo(μ-SeCH2CHCH2)Mo(CO)5]
• Authors of publication: Peter G. Jones; Jörg Laube; Carsten Thöne
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 2097 - 2102
• a: 7.592 ± 0.003 Å
• b: 7.7 ± 0.003 Å
• c: 12.296 ± 0.005 Å
• α: 98.31 ± 0.04°
• β: 104.24 ± 0.02°
• γ: 108.49 ± 0.03°
• Cell volume: 641.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.145
• Weighted residual factors for significantly intense reflections: 0.1375
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No