Information card for entry 7104105

Structure parameters

• Formula: C35 H38 Fe Mo N2 O4
• Calculated formula: C35 H38 Fe Mo N2 O4
• SMILES: N1(C(=[Mo](C#[O])(C#[O])(C#[O])C#[O])N([c]23[Fe]456789%10([c]%111[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[cH]3%10)C1C2CC3CC1CC(C2)C3)C1C2CC3CC1CC(C2)C3
• Title of publication: A stable crystalline N-heterocyclic carbene with a 1,1'-ferrocenediyl backbone.
• Authors of publication: Siemeling, Ulrich; Färber, Christian; Bruhn, Clemens
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 98 - 100
• a: 13.549 ± 0.002 Å
• b: 20.097 ± 0.005 Å
• c: 11.2263 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3056.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.2096
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No