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Crystals of 1:1 and 2:1 2,6-DHB:MR were grown by thermal reduction of ethanol solutions containing 1.54 g of 2,6-DHB and 0.0269 g of MR, and 1.54 g of 2,6-DHB and 0.269 g of MR, respectively. Crystal data for 1:1 2,6-DHB:MR, C22H21N3O6: M, 423.42, monoclinic, a, 13.9970(3) Å, b, 11.4720(3) Å, c, 13.8990(4) Å, β, 118.3631(12)°, V, 1963.89(9) Å3, spacgroup P21/c, T, 130(2) K, Z, 4, ρcalcd, 1.432 mg m-3, μ (Mo-Kα, 0.106 mm-1, 7287 reflns measured, 4424 unique reflns, R1 obs, 0.0448, wR2obs, 0.1190. Crystal data for 2:1 2,6-DHB:MR, C29H27N3O10: M, 577.54, monoclinic, a, 16.9900(8) Å, b, 11.5710(9) Å, c, 13.9390(14) Å, β, 93.993(5)°, V= 2733.6
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obs = 0.1138.
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0037165441
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Certainly, conformational distortions will affect the MR electronic-transition energies as in the famous case of ROY (Yu, L. J. Phys. Chem. A 2002, 106, 544-550). We have no direct evidence of the MR conformations in our mixed crystals. But, of the six MR and MR cocrystal structures reported in this paper and in ref 12, the angles between aromatic planes varied between 2 and 13°, with an average value of just 6°. On the other hand, an unpublished cocrystal structure of trimesic acid and MR (CSD deposition no. 632878) was consider-ably nonplanar, with an angle between aromatic planes of 37°.
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Certainly, conformational distortions will affect the MR electronic-transition energies as in the famous case of ROY (Yu, L. J. Phys. Chem. A 2002, 106, 544-550). We have no direct evidence of the MR conformations in our mixed crystals. But, of the six MR and MR cocrystal structures reported in this paper and in ref 12, the angles between aromatic planes varied between 2 and 13°, with an average value of just 6°. On the other hand, an unpublished cocrystal structure of trimesic acid and MR (CSD deposition no. 632878) was consider-ably nonplanar, with an angle between aromatic planes of 37°.
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