Information card for entry 4129225

Structure parameters

• Formula: C52 H48 B2 Fe N12
• Calculated formula: C52 H48 B2 Fe N12
• SMILES: [B]12(c3ccc(cc3)C#Cc3ccccc3)n3ccc(C)[n]3[Fe]34([n]5n1ccc5C)([n]1c(ccn21)C)[n]1c(ccn1[B](c1ccc(cc1)C#Cc1ccccc1)(n1ccc(C)[n]31)n1ccc(C)[n]41)C
• Title of publication: Formation of third generation poly(pyrazolyl)borate ligands from alkyne coupling reactions of Fe[(p-IC6H4)B(3-Rpz)3]2 (R = H, Me; pz = pyrazolyl): pathways toward controlling an iron(II) electronic spin-state crossover.
• Authors of publication: Reger, Daniel L.; Gardinier, James R.; Gemmill, William R.; Smith, Mark D.; Shahin, Ahmed M.; Long, Gary J.; Rebbouh, Leila; Grandjean, Fernande
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 7
• Pages of publication: 2303 - 2316
• a: 25.957 ± 0.0012 Å
• b: 10.0679 ± 0.0005 Å
• c: 21.0622 ± 0.001 Å
• α: 90°
• β: 120.673 ± 0.001°
• γ: 90°
• Cell volume: 4734.2 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0617
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No