Information card for entry 7021324

Structure parameters

• Formula: C36 H31 F12 N7 P2 Zn
• Calculated formula: C36 H31 F12 N7 P2 Zn
• SMILES: c12ccccc1[NH]1Cc3cccc4c5cccc[n]5[Zn]561([n]34)[NH](c1c2cccc1)Cc1cccc(c2cccc[n]62)[n]51.CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Biphenyl bridged hexadentate N6-ligands - a rigid ligand backbone for Fe(ii) spin crossover complexes.
• Authors of publication: Heider, Silvio; Petzold, Holm; Chastanet, Guillaume; Schlamp, Stephan; Rüffer, Tobias; Weber, Birgit; Létard, Jean-François
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8575 - 8584
• a: 15.4044 ± 0.0004 Å
• b: 15.0872 ± 0.0002 Å
• c: 17.6485 ± 0.0005 Å
• α: 90°
• β: 115.232 ± 0.003°
• γ: 90°
• Cell volume: 3710.33 ± 0.18 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No