Table 2. Inter­molecular inter­action energies between the cele­coxib and solvent mol­ecules [E(tot)_cel–solv] and between the solvent mol­ecules [E(tot)_solv–solv], calculated using the PIXEL method, together with the unit-cell volume (V _cell), void volume (V _void) and solvent mol­ecular volume (V _solv).

	Solvent	V cell (Å3)	V void (Å3)a	V solv (Å3)b	Disorder com­ponent	E(tot)cel–solv (kJ mol−1)	E(tot)solv–solv (kJ mol−1)
1	DMF	2231.8	485.4 (21.7%)	76.7	A	−144.0	+3.8
					B	−132.2	+5.1
2	DMA	2278.4	481.8 (21.1%)	93.2	A	−160.5	+2.4
					B	−162.1	+3.3
3	NMP	2349.4	617.5 (25.0%)	100.1	A	−170.7	+1.9
					B	−160.1	+1.5
4	TMU	2473.4	572.3 (24.4%)	121.8	–	−155.1	+0.7
5	DMPU	2453.9	692.1 (28.2%)	127.9	A	−180.5	−1.9
					B	−187.1	−3.0
6	DMSO	2218.8	466.5 (21.0%)	71.7	A	−168.9	+4.6
					B	−164.3	+4.5

Notes: (a) the voids were generated using Mercury (Macrae et al., 2020 ▸) as a contact surface with probe radius of 1.2 Å and (b) mol­ecular volumes are derived from van der Waals surfaces, calculated in Materials Studio (Accelrys, 2011 ▸) as a Connolly surface generated with zero probe radius.