Information card for entry 4320440

Structure parameters

• Formula: C38 H51 N4 O2 P
• Calculated formula: C38 H51 N4 O2 P
• SMILES: P123(=O)([n]4c5c(c(c4=Cc4n3c(C=c3[n]2c(C=c2n1c(=C5)c(c2CC)CC)c(c3CC)CC)c(c4CC)CC)CC)CC)CC.O
• 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: 10.99 ± 0.003 Å
• b: 15.57 ± 0.004 Å
• c: 10.251 ± 0.003 Å
• α: 90°
• β: 98.05 ± 0.03°
• γ: 90°
• Cell volume: 1736.8 ± 0.8 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No