Table 2. Comparison of the CBZ–coformer intermolecular interactions in the CBZ multicomponent materials.

The hydrogen-bond (HB) geometry refers to normalized H-atom positions. E ^AB values are calculated using the UNI forcefield in Mercury (Macrae et al., 2020 ▸).

		HBCBZ→coformer
Group	Structure	Type	d(H⋯A) (Å), θ(X—H⋯A) (°)	E AB CBZ→coformer (kJ mol−1)	E AB coformer→coformer 6 (kJ mol−1)
1	CBZ·ACE	N—HCBZ⋯O	2.17, 139.9	−25.4	−8.1
	CBZ·DMSO1	N—HCBZ⋯O	2.19, 143.6	−27.9	−8.5
	CBZ·DMF	N—HCBZ⋯O	1.88, 153.3	−34.0	−5.5
2	CBZ·DMA1	N—HCBZ⋯O	1.91, 164.3	−41.5	−5.7
	CBZ·BZQ	N—HCBZ⋯O	2.03, 156.1	−35.2	−9.9
3	2CBZ·BZQ	N—HCBZ⋯O	2.21, 148.0	−24.2	−9.4
	2CBZ·OXA2
	CBZ·2H2O	N—HCBZ⋯O	2.23, 142.4	−16.2	−17.9 (hydrogen bonded)
		O—H⋯OCBZ	1.88, 159.6	−25.3
	CBZ·FORM	N—HCBZ⋯O	2.11, 141.9	−20.8	−33.3 (hydrogen bonded)
		N—H⋯OCBZ	1.95, 150.2	−24.0
		N—HCBZ⋯O	2.03, 143.7	−23.7
		N—H⋯OCBZ	1.93, 171.9	−26.3
	2CBZ·DIOX3	N—HCBZ⋯O	2.16, 130.7	−27.6	−10.7
		N—HCBZ⋯O	2.43, 115.1	−18.8
4	CBZ·TFE	N—HCBZ⋯O	2.34, 122.2	−15.9	−18.9 (hydrogen bonded)
		O—H⋯OCBZ	1.65, 168.3	−34.9
	2CBZ·TFE3,4	N—HCBZ⋯O	2.16, 133.6	−18.9	−22.4 (hydrogen bonded)
		O—H⋯OCBZ	1.80, 179.6	−35.5
5	CBZ·TFA5	N—HCBZ⋯O	1.90, 164.7
		O—H⋯OCBZ	1.45, 172.1
		N—HCBZ⋯O	2.20, 130.8
	CBZ·ACA	N—HCBZ⋯O	2.09, 150.7	−38.2	−3.2
		O—H⋯OCBZ	1.58, 166.9
		N—HCBZ⋯O	2.25, 122.3	−16.4
	CBZ·FA	N—HCBZ⋯O	2.02, 150.0	−38.4	−1.5
		O—H⋯OCBZ	1.57, 166.7
		N—HCBZ⋯O	2.05, 138.6	−22.6

Notes: (1) Structure contains disorder of the DMSO/DMA molecules. The major disorder component is considered. (2) Values for 2CBZ·OXA are not provided because the oxalic acid molecules are omitted in the reported structure (Childs et al., 2009 ▸). See Table S2 for details. (3) Structure contains positional disorder of the DIOX/TFE molecules, which can be eliminated by constructing a supercell. The E ^AB values are calculated from the supercell model. (4) One set of CBZ dimers does not hydrogen bond to the TFE molecules. (5) The UNI forcefield produces unusual values for CBZ·TFA on normalization of the H-atom positions, which must be attributable to the short H⋯O hydrogen bond (1.45 Å). Without normalization, the interaction energy between CBZ and TFA is comparable to CBZ·ACA and CBZ·FA. (6) E ^AB _{coformer→coformer} expresses the intermolecular energy between the two closest coformer molecules.