Information card for entry 7151334

Structure parameters

• Formula: C91 H58 Cl6 N8 Ni2 O2
• Calculated formula: C91 H58 Cl6 N8 Ni2 O2
• 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: 18.111 ± 0.004 Å
• b: 14.986 ± 0.004 Å
• c: 27.852 ± 0.006 Å
• α: 90°
• β: 102.635 ± 0.005°
• γ: 90°
• Cell volume: 7376 ± 3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No