Information card for entry 4320437

Structure parameters

• Formula: C40 H54 Cl N4 O6 P
• Calculated formula: C39.5 H50 Cl N4 O6 P
• SMILES: Cl(=O)(=O)(=O)[O-].[P]123(O)([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)CC.OC
• 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: 11.612 ± 0.004 Å
• b: 14.25 ± 0.006 Å
• c: 14.417 ± 0.007 Å
• α: 67.47 ± 0.04°
• β: 69.71 ± 0.03°
• γ: 70.51 ± 0.03°
• Cell volume: 2010.5 ± 1.6 ų
• Cell temperature: 298 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 significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No