Information card for entry 7115457

Structure parameters

• Formula: C53 H34 N4 O Ru
• Calculated formula: C53 H34 N4 O Ru
• SMILES: [Ru]123([n]4c5=C(c6c7c(c(C(=c8[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc8)c1ccccc1)c36)ccccc7)c1ccccc1)(C#[O])[N]#CC
• Title of publication: Merging of inner and outer ruthenium organometallic coordination motifs within an azuliporphyrin framework
• Authors of publication: Michal J. Bialek; Lechoslaw Latos-Grazynski
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9270
• a: 10.203 ± 0.005 Å
• b: 13.884 ± 0.006 Å
• c: 14.858 ± 0.006 Å
• α: 77.68 ± 0.05°
• β: 70.21 ± 0.05°
• γ: 87.94 ± 0.05°
• Cell volume: 1933.3 ± 1.7 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: 0.1863
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No