Information card for entry 7228767

Structure parameters

• Chemical name: ferrocene iodophenylacetylene
• Formula: C18 H15 Fe I
• Calculated formula: C18 H15 Fe I
• SMILES: [cH]12[cH]3[Fe]4567891([cH]1[cH]9[cH]5[cH]8[cH]41)[cH]3[cH]7[cH]26.IC#Cc1ccccc1
• Title of publication: Self-assembly of conducting cocrystals via iodine—-π(Cp) interactions
• Authors of publication: Torubaev, Yury; Lyssenko, Konstantin A.; Barzilovich, Petro Yu.; Mobin, Shaikh M.; Singh, Ajeet; Saratov, George A.; Mathur, Pradeep
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.5077 ± 0.0019 Å
• b: 8.6571 ± 0.0017 Å
• c: 10.041 ± 0.002 Å
• α: 90°
• β: 111.63 ± 0.03°
• γ: 90°
• Cell volume: 768.3 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No