Information card for entry 1519581

Structure parameters

• Formula: C36 H35 Cr N15 O5.5
• Calculated formula: C36 H35 Cr N15 O5.5
• SMILES: [Cr]123(n4nc(nc4c4[n]1cccc4)c1ncccc1)(n1nc(nc1c1[n]2cccc1)c1ncccc1)n1nc(nc1c1[n]3cccc1)c1ncccc1.O.O.O.O.O.O
• Title of publication: C36H35CrN15O5.50
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 969
• a: 10.138 ± 0.002 Å
• b: 11.861 ± 0.002 Å
• c: 17.072 ± 0.003 Å
• α: 105.284 ± 0.001°
• β: 93.568 ± 0.001°
• γ: 110.99 ± 0.0008°
• Cell volume: 1820.7 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0902
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No