2,2-Diphenyl-4,6-cis-oxy(tetraethyleneoxy)-4,6-bis(2,2,2-trifluoroethoxy)cyclotriphosphazatriene

Sample Originator: R. A. Shaw, T. A. Meyer, A. Kilic, Michael B. Hursthouse, David B. Davies, Simon J. Coles and S. Besli.

C₂₄H₃₀F₆N₃O₇P₃

InChI=1/C24H30F6N3O7P3/c25-23(26,27)19-39-42-31-41(21-7-3-1-4-8-21,22-9-5-2-6-10-22)32-43(33-42,40-20-24(28,29)30)38-18-16-36-14-12-34-11-13-35-15-17-37-42/h1-10H,11-20H2

Identification Number:	10.5258/ecrystals/62
Controlled Keywords:	phosphorus-nitrogen compounds, cyclophosphazenes, substituent basicity constants, molecular parameters
Date Created:	07 January 2002
Deposited On:	21 Jan 2008 15:28
Deposited By:	A.N. Admin

Depositor Comments

A systematic study of the products of nucleophilic substitution reactions of cis-ansa N3P3Ph2[O(CH2CH2O)4]Cl2 (3) is reported. These reactions give a number of new structures with the general formula N3P3Ph2[O(CH2CH2O)4]R2 [where R = OCH2CF3 (4), OPh (5), OMe (6), NHPh (7·H2O), NHBut (8)]. A comparison has been made between the sum of the substituent basicity constants, R, that are obtained in nitrobenzene solution and eight molecular parameters of the N3P3 ring [the P-N bond lengths a, b, c; the internal bond angles , , , ; and the difference between the bond lengths a and b, (P-N)]. It is found that the systematic changes in the molecular parameters of (3)-(8) are in line with changes in R values. This result implies the similarity in relative electron-releasing capacity of substituents R in the solid state and in solution.DOI: 10.1107/S0108768102018608

Data collection parameters

Chemical formula	C24 H30 F6 N3 O7 P3
Crystal morphology
Crystal system	Monoclinic
Space group symbol	P2(1)/n
Cell length a	15.3839(4)
Cell length b	8.0685(2)
Cell length c	24.1935(9)
Cell angle alpha	90.00
Cell angle beta	105.8770(10)
Cell angle gamma	90.00
Data collection temperature	120(2)

Refinement results

Solution figure of merit
R Factor (Obs)	0.0496
R Factor (All)	0.1175
Weighted R Factor (Obs)	0.0922
Weighted R Factor (All)	0.1144

Citation: Shaw, R. A. and Meyer, T. A. and Kilic, A. and Hursthouse, Michael B. and Davies, David B. and Coles, Simon J. and Besli, S. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/62)
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