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‘Whole-molecule Disorder’ Refinement of 4-(4-Hydroxybenzylideneiminio)phenol Hemichloride Hemihydroxide

‘Whole-molecule Disorder’ Refinement of 4-(4-Hydroxybenzylideneiminio)phenol Hemichloride Hemihydroxide
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摘要 The two independent cations of the salt, [HO-C6H4-CH=NH-C6H4-OH]·1/2OH·1/2Cl, are both disordered about an axis connecting the two oxygen atoms at the para-positions of the aromatic rings, the disorder being in a 83:17 ratio in one cation and 91:9 in the other. The hydroxide and chloride anions are ordered. The treatment of the nearly ‘whole-molecule disorder’ by employing a small number of restraints is described. Crystal data: C13H12.5Cl0.5NO2.5, triclinic, P , a = 9.1731(4), b = 9.2048(4), c = 15.9144(7) , α = 104.822(1), β = 90.077(1), γ = 118.641(1)o and V = 1127.86(9) 3 at –173 K. The two independent cations of the salt, [HO-C6H4-CH=NH-C6H4-OH]·1/2OH·1/2Cl, are both disordered about an axis connecting the two oxygen atoms at the para-positions of the aromatic rings, the disorder being in a 83:17 ratio in one cation and 91:9 in the other. The hydroxide and chloride anions are ordered. The treatment of the nearly ‘whole-molecule disorder’ by employing a small number of restraints is described. Crystal data: C13H12.5Cl0.5NO2.5, triclinic, P , a = 9.1731(4), b = 9.2048(4), c = 15.9144(7) , α = 104.822(1), β = 90.077(1), γ = 118.641(1)o and V = 1127.86(9) 3 at –173 K.
作者 NG Seik Weng
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第9期1283-1285,共3页 结构化学(英文)
关键词 whole-molecule disorder whole-molecule disorder
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