Information card for entry 4320436

Structure parameters

• Formula: C36 H44 Cl2 F6 N4 P2
• Calculated formula: C36 H44 Cl2 F6 N4 P2
• SMILES: Cl[P]123(Cl)n4c5=CC6=[N]3C(=Cc3n2c(C=C2[N]1=C(C=c4c(c5CC)CC)C(=C2CC)CC)c(c3CC)CC)C(=C6CC)CC.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.233 ± 0.002 Å
• b: 25.952 ± 0.007 Å
• c: 14.021 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3723.5 ± 1.5 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.352
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No