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. 2023 May 9;23(6):4262–4272. doi: 10.1021/acs.cgd.3c00066

Table 2. Organic Cation Bounding Box (OCBB) Dimensions for Anisidinium Tetrachlorocupratesa.

compound (o-A)2CuCl4 (m-A)2CuCl4 (p-A)2CuCl4
OCBB major axis/int. l. (Å)b 1.696 (9.227) 1.665 (9.060) 1.859 (10.112)
OCBB minor axis/int. l. (Å)c 1.430 (7.781) 1.402 (7.627) 1.223 (6.655)
OCBB minimal axis/int. l. (Å)c 0.735 (4.000) 0.722 (3.928) 0.729 (3.966)
volume/int. l.33)b 1.783 (287.19) 1.686 (271.45) 1.658 (266.94)
minimal face area/int. l.23)d 1.051 (31.12) 1.012 (29.96) 0.892 (26.39)
a

Interaction length is equal to the expected Cu–Cu distance, i.e., 2ri(Cu) + 2ri(Cl) = 5.44 Å.

b

In principle unlimited for 2D HOIHs.

c

No larger than diagonals of parallelogram spanned by metal centers, in this case Inline graphic int. l.

d

No larger than the area of parallelogram spanned by metal centers, in this case 1 int. l.