Information card for entry 7110461

Structure parameters

• Formula: C78 H84 Cl12 N8 Ni O
• Calculated formula: C78.018 H84 Cl12 N8 Ni O
• Title of publication: Decapitation of dihydroporphyrazinediol derivatives: synthesis and X-ray structure of a novel seco-porphyrazine
• Authors of publication: Nie, Hanlin; Stern, Charlotte L.; Hoffman, Brian M.; Barrett, Anthony G. M.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 8
• Pages of publication: 703
• a: 14.923 ± 0.001 Å
• b: 16.31 ± 0.001 Å
• c: 17.626 ± 0.001 Å
• α: 82.07 ± 0.001°
• β: 71.52 ± 0.001°
• γ: 80.38 ± 0.001°
• Cell volume: 3995 ± 0.4 ų
• Cell temperature: 153.2 K
• Ambient diffraction temperature: 153.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1555
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for all reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections: 3.588
• Goodness-of-fit parameter for all reflections included in the refinement: 4.67
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No