Information card for entry 1514302

Structure parameters

• Formula: C33 H23 Cl3 Fe N6
• Calculated formula: C33 H23 Cl3 Fe N6
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1cn(Cc2cc(C#Cc3cccnc3)nc(C#Cc3cccnc3)c2)nn1)[cH]1[cH]5[cH]6[cH]7[cH]81.C(Cl)(Cl)Cl
• Title of publication: ‘Click’ to functionalise: synthesis, characterisation and enhancement of the physical properties of a series of exo- and endo-functionalised Pd2L4 nanocages
• Authors of publication: Lewis, James E. M.; Elliott, Anastasia B. S.; McAdam, C. John; Gordon, Keith C.; Crowley, James D.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1833
• a: 11.4645 ± 0.0005 Å
• b: 16.4498 ± 0.0005 Å
• c: 16.6038 ± 0.0006 Å
• α: 105.696 ± 0.002°
• β: 102.138 ± 0.002°
• γ: 95.838 ± 0.002°
• Cell volume: 2904.99 ± 0.19 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No