Information card for entry 7151332

Structure parameters

• Formula: C45 H30 N4 Ni O2
• Calculated formula: C45 H30 N4 Ni O2
• SMILES: [Ni]123[N]4=C5C(=c6n3c(=C(c3[n]2c(=C(c2n1c(cc2)C(=C4C5C(=O)OC)c1ccccc1)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1
• Title of publication: Photochemical preparation of pyrrole ring-contracted chlorins by the Wolff rearrangement
• Authors of publication: Tillmann Köpke; Maren Pink; Jeffrey M. Zaleski
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 22
• Pages of publication: 4059
• a: 17.0768 ± 0.0012 Å
• b: 14.1377 ± 0.001 Å
• c: 27.7514 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6699.9 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No