Information card for entry 4334588

Structure parameters

• Common name: h03prr25
• Formula: C30 H20 Fe2 N2 S
• Calculated formula: C30 H20 Fe2 N2 S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C#Cc1c2c(c(cc1)C#C[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[cH]13)nsn2
• 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: 30.6586 ± 0.0003 Å
• b: 9.8566 ± 0.0001 Å
• c: 21.6227 ± 0.0003 Å
• α: 90°
• β: 134.389 ± 0.001°
• γ: 90°
• Cell volume: 4669.35 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No