Information card for entry 4320441

Structure parameters

• Formula: C45 H56 Cl N4 O5 P
• Calculated formula: C45 H56 Cl N4 O5 P
• SMILES: Cl(=O)(=O)(=O)[O-].[P]123(OCCC)(n4c5=CC6=[N]3C(=Cc3n2c(C=C2[N]1=C(C=c4c(c5CC)CC)C(=C2CC)CC)c(c3CC)CC)C(=C6CC)CC)c1ccccc1
• 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: 21.323 ± 0.004 Å
• b: 12.523 ± 0.002 Å
• c: 16.406 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4380.9 ± 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: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No