二苯并[a,h]蒽（DBA）的三种电子供体-受体配合物的结构
Structures of three electron donor-acceptor complexes of dibenz[a,h]anthracene (DBA).
作者信息
Zacharias D E
机构信息
Institute for Cancer Research, Fox Chase Cancer Center, Philadelphia, PA 19111.
出版信息
Acta Crystallogr C. 1993 Jun 15;49 ( Pt 6):1082-7. doi: 10.1107/s0108270192013325.
(I) Dibenz[a,h]anthracene-1,3,5-trinitrobenzene (1/2) (DBA-TNB), C22H14.2C6H3N3O6, M(r) = 704.57, monoclinic, P2(1)/a, a = 25.744 (3), b = 7.889 (1), c = 7.442 (1) A, beta = 91.61 (1) degree, V = 1510.8 (4) A3, Z = 2, Dx = 1.549 Mg m-3, lambda(Cu K alpha) = 1.5418 A, mu = 0.978 mm-1, F(000) = 724, T = 293 K, R = 0.043 for 2619 data; (II) dibenz[a,h]-anthracene-pyromellitic dianhydride (1/1) (DBA-PMDA), C22H14.C10H2O6, M(r) = 496.47, monoclinic, P2(1)/n, a = 20.784 (2), b = 7.357 (1), c = 7.524 (1) A, beta = 97.71 (1) degree, V = 1140.0 (3) A3, Z = 2, Dx = 1.45 Mg m-3, lambda(Cu K alpha) = 1.5418 A, mu = 0.783 mm-1, F(000) = 512, T = 293 K, R = 0.042 for 1514 data; (III) dibenz[a,h]anthracene-1,8:4,5-naphthalenetetracarboxylic dianhydride (1/1) (DBA-NTDA), C22H14.C14H4O6, M(r) = 546.54, monoclinic, P2(1)/a, a = 19.991 (4), b = 8.324 (2), c = 7.821 (2) A, beta = 105.06 (2) degrees, V = 1256.8 (5) A3, Z = 2, Dx = 1.444 Mg m-3, lambda(Cu K alpha) = 1.5418 A, mu = 0.765 mm-1, F(000) = 564, T = 293 K, R = 0.050 for 1982 data. The donor DBA molecules, located on symmetry centers, stack alternately with the acceptor molecules. The stacks pack in a herringbone motif along the cell axis.
（I）二苯并[a,h]蒽 - 1,3,5 - 三硝基苯（1/2）（DBA - TNB），C₂₂H₁₄·2C₆H₃N₃O₆，M(r)=704.57，单斜晶系，P2(1)/a，a = 25.744(3)，b = 7.889(1)，c = 7.442(1) Å，β = 91.61(1)°，V = 1510.8(4) ų，Z = 2，Dx = 1.549 Mg m⁻³，λ(Cu Kα)=1.5418 Å，μ = 0.978 mm⁻¹，F(000)=724，T = 293 K，对于2619个数据R = 0.043；（II）二苯并[a,h]蒽 - 均苯四甲酸二酐（1/1）（DBA - PMDA），C₂₂H₁₄·C₁₀H₂O₆，M(r)=496.47，单斜晶系，P2(1)/n，a = 20.784(2)，b = 7.357(1)，c = 7.524(1) Å，β = 97.71(1)°，V = 1140.0(3) ų，Z = 2，Dx = 1.45 Mg m⁻³，λ(Cu Kα)=1.5418 Å，μ = 0.783 mm⁻¹，F(000)=512，T = 293 K，对于1514个数据R = 0.042；（III）二苯并[a,h]蒽 - 1,8:4,5 - 萘四甲酸二酐（1/1）（DBA - NTDA），C₂₂H₁₄·C₁₄H₄O₆，M(r)=546.54，单斜晶系，P2(1)/a，a = 19.991(4)，b = 8.324(2)，c = 7.821(2) Å，β = 105.06(2)°，V = 1256.8(5) ų，Z = 2，Dx = 1.444 Mg m⁻³，λ(Cu Kα)=1.5418 Å，μ = 0.765 mm⁻¹，F(000)=564，T = 293 K，对于1982个数据R = 0.050。供体DBA分子位于对称中心，与受体分子交替堆积。这些堆积沿晶胞轴以人字形 motif 排列。
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