Information card for entry 4063688

Structure parameters

• Formula: C23 H19 B F4 Mo O
• Calculated formula: C23 H19 B F4 Mo O
• SMILES: [Mo]123456789([c]%10%11[c]4([cH]1[cH]8[c]5%10c1ccccc1)cccc%11)([cH]1[c]6(CC3)[cH]9[cH]2[cH]71)C#[O].[B](F)(F)(F)[F-]
• Title of publication: Reaction of Spiro[2.4]hepta-4,6-diene with Molybdenum(II) Indenyl Compounds: Effects of Substitution in the Indenyl Ligand
• Authors of publication: Honzíček, Jan; Romão, Carlos C.; Calhorda, Maria J.; Mukhopadhyay, Abhik; Vinklárek, Jaromír; Padělková, Zdeňka
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 717
• a: 10.6558 ± 0.0004 Å
• b: 18.9207 ± 0.0008 Å
• c: 19.6544 ± 0.0008 Å
• α: 90°
• β: 92.642 ± 0.001°
• γ: 90°
• Cell volume: 3958.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0305
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No