Information card for entry 7204715

Structure parameters

• Formula: C24 H18 Fe2
• Calculated formula: C24 H18 Fe2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]7[cH]8[cH]1[cH]62)C#CC#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Crystal packing principles for ferrocenyl groups linked by polyyne chains: dimorphism of Fc-C4-Fc
• Authors of publication: Maharaj, Felicia; McDonagh, Andrew; Scudder, Marcia; Craig, Don; Dance, Ian
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 53
• Pages of publication: 305
• a: 11.049 ± 0.002 Å
• b: 9.568 ± 0.002 Å
• c: 8.767 ± 0.002 Å
• α: 90°
• β: 102.35 ± 0.01°
• γ: 90°
• Cell volume: 905.4 ± 0.3 ų
• Cell temperature: 294 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.47
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No