Information card for entry 2017413

Structure parameters

• Common name: bis(cymantrenyl)acetylene
• Chemical name: [μ-1,2(η^5^)-Acetylenedicyclopentadienyl]bis[tricarbonylmanganese(I)]
• Formula: C18 H8 Mn2 O6
• Calculated formula: C18 H8 Mn2 O6
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Mn]2345(C#[O])(C#[O])C#[O])C#C[c]12[cH]3[cH]4[cH]5[cH]1[Mn]2345(C#[O])(C#[O])C#[O]
• Title of publication: Insight into the structures of [<i>M</i>(C~5~H~4~I)(CO)~3~] and [<i>M</i>~2~(C~12~H~8~)(CO)~6~] (<i>M</i> = Mn and Re) containing strong I···O and π(CO)‒π(CO) interactions
• Authors of publication: Romanov, Alexander S.; Mulroy, Joseph M.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m431 - m435
• a: 6.4096 ± 0.001 Å
• b: 10.9991 ± 0.0016 Å
• c: 11.9798 ± 0.0018 Å
• α: 90°
• β: 100.507 ± 0.002°
• γ: 90°
• Cell volume: 830.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes