Information card for entry 2017412

Structure parameters

• Common name: Iodocymantrene
• Chemical name: Tricarbonyl(η^5^-1-iodocyclopentadienyl)manganese(I)
• Formula: C8 H4 I Mn O3
• Calculated formula: C8 H4 I Mn O3
• SMILES: I[c]12[cH]3[Mn]451([cH]2[cH]4[cH]35)(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: 7.2696 ± 0.0005 Å
• b: 10.7776 ± 0.0007 Å
• c: 12.0288 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 942.44 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes