Information card for entry 4320443

Structure parameters

• Formula: C38 H49 Cl2 F7 N4 P2
• Calculated formula: C38 H42 Cl2 F7 N4 P2
• SMILES: ClCCl.[P]123(F)([N]4=C5C(=C(C4=Cc4n3c(C=C3[N]2=C(C=c2n1c(=C5)c(c2CC)CC)C(=C3CC)CC)c(c4CC)CC)CC)CC)C.[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: 14.942 ± 0.004 Å
• b: 26.923 ± 0.008 Å
• c: 9.976 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4013 ± 2 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No