Information card for entry 4320445

Structure parameters

• Formula: C39 H52 Cl2 F6 N4 P2
• Calculated formula: C72 F7.2 N8 P2
• Title of publication: Synthesis, Structure, Electrochemistry, and Spectroelectrochemistry of Hypervalent Phosphorus(V) Octaethylporphyrins and Theoretical Analysis of the Nature of the PO Bond in P(OEP)(CH2CH3)(O)
• Authors of publication: Kin-ya Akiba; Ryo Nadano; Wataru Satoh; Yohsuke Yamamoto; Shigeru Nagase; Zhongping Ou; Xiaoyu Tan; Karl M. Kadish
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5553 - 5567
• a: 11.584 ± 0.002 Å
• b: 18.202 ± 0.003 Å
• c: 9.6 ± 0.002 Å
• α: 90°
• β: 100.94 ± 0.01°
• γ: 90°
• Cell volume: 1987.4 ± 0.6 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.434
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No