. 2023 Sep 4;79(Pt 5):380–391. doi: 10.1107/S2052520623006625

Table 4. Topological analysis of the electron density for all datasets showing the selected intramolecular C1—N1 and C1—N4, as well intermolecular N1⋯H4B ⁱⁱ and C1⋯C2ⁱⁱⁱ bcps.

R is the distance between the atoms along the bond path, d1 and d2 are the distances from the first mentioned atom to the bcp and from the bcp to the latter atom, respectively. ρ is the density, ∇²ρ is the Laplacian and ɛ is the bond ellipticity. G, V and E are the kinetic, potential and total energies, respectively, given in Hartree Å⁻³ (H Å⁻³).

	Bond	R	d1 (Å)	d2 (Å)	(e Å⁻³)	(e Å⁻⁵)	ɛ	G (H Å⁻³)	V (H Å⁻³)	E (H Å⁻³)	\|V\|/G
SPring-8	C1—N1	1.3470	0.5503	0.7967	2.331 (8)	−28.23 (4)	0.21	1.98	−5.93	−3.95	3.00
	C1—N4	1.3387	0.5114	0.8273	2.415 (8)	−33.90 (4)	0.27	1.91	−6.20	−4.29	3.24
	N1⋯H4B ⁱⁱ	2.0509	1.2946	0.7563	0.178 (4)	1.186 (2)	0.01	0.10	−0.12	−0.02	1.18
	C1⋯C2ⁱⁱⁱ	3.4828	1.7216	1.7612	0.035 (1)	0.325 (1)	2.89	0.02	−0.02	0.00	0.75
Stadivari	C1—N1	1.3490	0.5311	0.8179	2.37 (1)	−32.78 (6)	0.12	1.85	−6.00	−4.15	3.24
	C1—N4	1.3388	0.4527	0.8861	2.42 (1)	−33.08 (8)	0.11	1.96	−6.23	−4.27	3.18
	N1⋯H4B ⁱⁱ	2.0418	1.3143	0.7274	0.166 (7)	1.319 (3)	0.04	0.10	−0.11	−0.01	1.09
	C1⋯C2ⁱⁱⁱ	3.4838	1.7488	1.7350	0.040 (1)	0.299 (1)	1.71	0.02	−0.02	0.00	0.82
Supernova	C1—N1	1.3470	0.6209	0.7261	2.38 (5)	−18.5 (2)	0.20	2.54	−6.38	−3.84	2.50
	C1—N4	1.3387	0.5563	0.7825	2.43 (6)	−26.3 (3)	0.30	2.31	−6.46	−4.15	2.80
	N1⋯H4B ⁱⁱ	2.0534	1.2956	0.7578	0.19 (2)	1.177 (7)	0.06	0.10	−0.12	−0.02	1.20
	C1⋯C2ⁱⁱⁱ	–	–	–	–	–	–	–	–	–	–
Synergy_Ag	C1—N1	1.3466	0.5917	0.7550	2.41 (1)	−23.97 (5)	0.14	2.36	−6.41	−4.04	2.71
	C1—N4	1.3383	0.5664	0.7719	2.44 (1)	−26.98 (5)	0.23	2.30	−6.49	−4.19	2.82
	N1⋯H4B ⁱⁱ	2.0606	1.3058	0.7549	0.174 (5)	1.213 (2)	0.06	0.10	−0.12	−0.02	1.15
	C1⋯C2ⁱⁱⁱ	3.4805	1.7387	1.7418	0.029 (1)	0.302 (1)	9.17	0.02	−0.01	0.00	0.70
Synergy_Mo	C1—N1	1.3469	0.5764	0.7705	2.38 (1)	25.78 (4)	0.13	2.22	−6.24	−4.02	2.81
	C1—N4	1.3388	0.5371	0.8017	2.40 (1)	−30.96 (5)	0.21	2.01	−6.18	−4.17	3.08
	N1⋯H4B ⁱⁱ	2.0562	1.3101	0.7461	0.176 (5)	1.201 (2)	0.05	0.10	−0.12	−0.02	1.16
	C1⋯C2ⁱⁱⁱ	3.4927	1.7346	1.7581	0.032 (1)	0.312 (1)	4.55	0.02	−0.01	0.00	0.73

Symmetry codes: (ii) ½ − x, y − ½, z − ½; (iii) 1 − x, 1 − y, 1 − z.

Table 4. Topological analysis of the electron density for all datasets showing the selected intramolecular C1—N1 and C1—N4, as well intermolecular N1⋯H4B ii and C1⋯C2iii bcps.

Table 4. Topological analysis of the electron density for all datasets showing the selected intramolecular C1—N1 and C1—N4, as well intermolecular N1⋯H4B ⁱⁱ and C1⋯C2ⁱⁱⁱ bcps.