Information card for entry 4336447

Structure parameters

• Formula: C17 H13 Fe N
• Calculated formula: C17 H13 Fe N
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[c]6([cH]12)C#Cc1ccncc1
• Title of publication: New Multi-Ferrocenyl- and Multi-Ferricenyl- Materials via Coordination-Driven Self-Assembly and via Charge-Driven Electro-Crystallization
• Authors of publication: Hakikulla H. Shah; Rayya A. Al-Balushi; Mohammed K. Al-Suti; Muhammad S. Khan; Christopher H. Woodall; Anna L. Sudlow; Paul R. Raithby; Gabriele Kociok-Köhn; Kieran C. Molloy; Frank Marken
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12012 - 12022
• a: 11.872 ± 0.005 Å
• b: 10.065 ± 0.005 Å
• c: 10.672 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.335 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1274.2 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No