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- W2046916983 abstract "Biphenyldiol (I), C12H1002, Mr = 186-2, monoclinic, P2~/c, a = 10.5512 (9), b = 5-359 (2), c = 7-9939 (8)/~, fl = 95.736 (8) °, V= 449.7 (6)/~3, Z = 2, Dx = 1.375 g cm -3, A(Cu Kce) = 1-54184/~, tz = 7.13 cm-1, F(000) = 196, T= 299 (1)K, R =0-037 for 738 reflections with I> 3o,(1) (919 unique observations). This is a redeter- mination; the original study was based on visually estimated film data, with R = 0.20 for 240 observa- tions (Akhmed, Farag & Amin (1971). J. Struct. Chem. (USSR), 12, 676-677; Zh. Strukt. Khim. 12, 738-739). The molecule is centrosymmetric, and the biphenyl ring system is planar, with average devia- tion 0-002 (1)/~. The O atom lies 0.013 (1)/~ out of this plane, and the hydroxy H atom lies 0.26 (2)/~ out of the plane. The central C---C bond has length 1-4954 (11)/~, and the C---O bond 1-3845 (12)/~. Chains of hydrogen bonds along the b direction exist, with O.-.O 2.8940 (8)/~ and a 167 (2) ° angle at H. 3,3',5,5-Tetra-tert-butyl-4,4-biphenyldiol (II), C28H4202, M,=410-6, orthorhombic, Fdd2, a = 20.719(3), b= 19.905 (3), c= 12.836 (2) A, V = 5293.7 (14)/~3, Z = 8, Dx = 1.030 g cm -3, A(Cu Kce) = 1.54184/~, /z = 4.49 cm- 1, F(000) = 1808, T = 298 (1) K, R = 0.032 for 1031 reflections with I> 3tr(I) (1457 unique observations). The long axis of the molecule lies along a twofold axis. The two phenyl rings are twisted slightly with respect to each other, forming a dihedral angle of 159.4 (2) °. One of the rings exhibits out-of-plane deviations of 0-010 (2)/~ for its off-axis atoms, while these devia- * To whom correspondence should be addressed." @default.
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- W2046916983 date "1990-05-15" @default.
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- W2046916983 title "Structures of three related biphenyl compounds: 4,4'-biphenyldiol, 3,3',5,5'-tetra-tert-butyl-4,4'-biphenyldiol, and 3,3',5,5'-tetra-tert-butyl-1,1'-bicyclohexa-2,5-dienylidene-4,4'-dione" @default.
- W2046916983 doi "https://doi.org/10.1107/s0108270189012230" @default.
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