Information card for entry 4334589

Structure parameters

• Formula: C42 H28 Fe2 N2 S
• Calculated formula: C42 H28 Fe2 N2 S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[c]6([cH]7[cH]82)C#Cc1c2c(c(C#C[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]%10[cH]9[cH]8[cH]34)s1)nc(c(c1ccccc1)n2)c1ccccc1
• Title of publication: Long-Range Intramolecular Electronic Communication in Bis(ferrocenylethynyl) Complexes Incorporating Conjugated Heterocyclic Spacers: Synthesis, Crystallography, and Electrochemistry
• Authors of publication: Hakikulla H. Shah; Rayya A. Al-Balushi; Mohammed K. Al-Suti; Muhammad S. Khan; Christopher H. Woodall; Kieran C. Molloy; Paul R. Raithby; Thomas P. Robinson; Sara E. C. Dale; Frank Marken
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4898 - 4908
• a: 7.6536 ± 0.0005 Å
• b: 12.7415 ± 0.0007 Å
• c: 16.5787 ± 0.0011 Å
• α: 100.757 ± 0.005°
• β: 97.36 ± 0.006°
• γ: 92.718 ± 0.005°
• Cell volume: 1571 ± 0.17 ų
• Cell temperature: 149.8 ± 0.6 K
• Ambient diffraction temperature: 149.8 ± 0.6 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No