Information card for entry 7056833

Structure parameters

• Formula: C32 H37 Cl Ir N3 O3
• Calculated formula: C32 H37 Cl Ir N3 O3
• SMILES: [Ir]12345(Cl)([N](=C(N1c1c(OC)cccc1)Nc1c(OC)cccc1)c1c(OC)cccc1)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C
• Title of publication: Probing the factors that influence the conformation of a guanidinato ligand in [(η5-C5Me5)M(NN)X] (NN = chelating N,N′,N′′-tri(o-substituted aryl)guanidinate(1−); X = chloro, azido and triazolato)
• Authors of publication: Kumar, Robin; Kishan, Ram; Thomas, Jisha Mary; Chinnappan, Sivasankar; Thirupathi, Natesan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 1853
• a: 8.019 ± 0.0013 Å
• b: 15.4071 ± 0.0012 Å
• c: 12.3484 ± 0.0018 Å
• α: 90°
• β: 96.644 ± 0.014°
• γ: 90°
• Cell volume: 1515.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No