Information card for entry 4072916

Structure parameters

• Common name: Mono-bridged ansa chromocene carbonyl
• Formula: C14 H14 Cr O
• Calculated formula: C14 H14 Cr O
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]61C([c]17[cH]8[cH]9[cH]%10[cH]1[Cr]23456789%10C#[O])(C)C
• Title of publication: In Search of a Versatile Pathway toansa-Chromocene Complexes. Synthesis and Characterization of the Highly Unstableansa-Chromocene Carbonyl Complex Me2C(C5H4)2CrCO
• Authors of publication: Perrotin, Philippe; Shapiro, Pamela J.; Williams, Mark; Twamley, Brendan
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1823
• a: 12.8735 ± 0.0006 Å
• b: 8.3211 ± 0.0004 Å
• c: 11.1528 ± 0.0005 Å
• α: 90°
• β: 115.549 ± 0.001°
• γ: 90°
• Cell volume: 1077.88 ± 0.09 ų
• Cell temperature: 87 ± 2 K
• Ambient diffraction temperature: 87 ± 2 K
• Number of distinct elements: 4
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No