Information card for entry 4108696

Structure parameters

• Formula: C48 H36 Cu N4 O2
• Calculated formula: C48 H36 Cu N4 O2
• SMILES: [Cu]123n4c5C(=c6[n]3c(C(=c3n2c(=C(C2=[N]1C(=C(c4cc5)c1ccccc1)C2C(=O)OCCCC)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1
• Title of publication: Expansion by Contraction: Diversifying the Photochemical Reactivity Scope of Diazo-oxochlorins toward Development of in Situ Alkylating Agents
• Authors of publication: Tillmann Köpke; Maren Pink; Jeffrey M. Zaleski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15864 - 15871
• a: 9.8552 ± 0.0009 Å
• b: 12.7732 ± 0.0012 Å
• c: 16.4636 ± 0.0015 Å
• α: 67.566 ± 0.002°
• β: 82.61 ± 0.002°
• γ: 70.749 ± 0.002°
• Cell volume: 1808.5 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No