Information card for entry 4333692

Structure parameters

• Formula: C54 H45 Cl9 Fe5 N6
• Calculated formula: C54 H45 Cl9 Fe5 N6
• SMILES: [Fe]12345678([c]9(c%10nc%11[nH+]cccc%11cc%10)[cH]1[cH]3[cH]4[cH]29)[cH]1[cH]7[cH]6[cH]5[cH]81.[Fe]12345678([c]9(c%10nc%11[nH+]cccc%11cc%10)[cH]1[cH]4[cH]2[cH]39)[cH]1[cH]7[cH]8[cH]5[cH]61.[Fe](Cl)(Cl)(Cl)[Cl-].[Fe]12345678([c]9([cH]1[cH]3[cH]2[cH]49)c1nc2[nH+]cccc2cc1)[cH]1[cH]8[cH]5[cH]6[cH]71.[Fe](Cl)(Cl)(Cl)[Cl-].[Cl-]
• Title of publication: Reactions of Acids with Naphthyridine-Functionalized Ferrocenes: Protonation and Metal Extrusion
• Authors of publication: Nabanita Sadhukhan; Mithun Sarkar; Tapas Ghatak; S. M. Wahidur Rahaman; Leonard J. Barbour; Jitendra K. Bera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1432 - 1442
• a: 10.547 ± 0.0009 Å
• b: 17.1793 ± 0.0015 Å
• c: 17.3383 ± 0.0015 Å
• α: 60.413 ± 0.001°
• β: 89.053 ± 0.002°
• γ: 88.38 ± 0.002°
• Cell volume: 2730.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1119
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No