Supramolecular Arrangement in Styphnic Acid and Naphthalene-1,4-diol (1 : 1) through a Novel Synthetic Rote for Styphnic Acid

Table 1

Crystal data and structure refinement for the compound.

Crystal data
Formula	C6H2N3O7, C10H7O
Formula weight	371.26
Crystal system	Orthorhombic
Space group	Pnma
a, b, c [Angstrom]	6.6712(2); 16.8267(7); 13.6450(5)
𝑉 [Å^3]	1531.71(10)
𝑍	4
𝐷(calc) [g/cm^3]	1.610
μ(Mo-Kα) [mm^−1]	0.133
𝐹(000)	760
Crystal size [mm]	0.10 × 0.15 × 0.45
Data collection
Temperature (K)	173
Radiation [Å]	Mo-Kα 0.71075
Theta Min–Max [°]	3.3, 27.5
Dataset	0 : 21; 0 : 17; 0 : 8
Tot., Uniq. Data, 𝑅(int)	1821, 1821, 0.000
Observed data [𝐼 > 2.0 sigma(𝐼)]	1303
Refinement
Nref, Npar	1821, 156
R, wR2, 𝑆	0.0576, 0.1637, 1.10
Max. and Av. Shift/Error	0.00, 0.00
Min. and Max. Resd. Dens. [e/Å^3]	−0.28, 0.27