Information card for entry 2212415

Structure parameters

• Chemical name: Pentacarbonyl{N,N-dimethyl-N'-[4-(pyridin-4-ylethynyl-κN)benzylidene]benzene- 1,4-diamine}tungsten(0)
• Formula: C27 H19 N3 O5 W
• Calculated formula: C27 H19 N3 O5 W
• SMILES: [W]([n]1ccc(cc1)C#Cc1ccc(cc1)/C=N/c1ccc(N(C)C)cc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Pentacarbonyl{<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-[4-(pyridin-4-ylethynyl-κ<i>N</i>)benzylidene]benzene-1,4-diamine}tungsten(0)
• Authors of publication: Huang, Ping-Hsin; Wen, Yuh-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m563 - m564
• a: 12.2258 ± 0.0002 Å
• b: 12.5046 ± 0.0002 Å
• c: 17.3157 ± 0.0003 Å
• α: 102.595 ± 0.001°
• β: 95.362 ± 0.001°
• γ: 93.249 ± 0.001°
• Cell volume: 2564.09 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0303
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes