Crystallography Open Database

Information card for entry 7204663

7204662 << 7204663 >> 7204664

Preview

Structure parameters

Common name	1:2 molecular complex of resorcinol and isonicotinamide
Chemical name	1:2 molecular complex of resorcinol and isonicotinamide
Formula	C18 H18 N4 O4
Calculated formula	C18 H18 N4 O4
SMILES	c1(cc(ccc1)O)O.n1ccc(cc1)C(=O)N.n1ccc(cc1)C(=O)N
Title of publication	Supramolecular synthons in phenol?isonicotinamide adducts
Authors of publication	Vishweshwar, Peddy; Nangia, Ashwini; Lynch, Vincent M.
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	31
Pages of publication	164
a	7.0307 ± 0.0001 Å
b	10.7052 ± 0.0002 Å
c	11.9562 ± 0.0002 Å
α	87.755 ± 0.001°
β	82.735 ± 0.001°
γ	73.835 ± 0.001°
Cell volume	857.36 ± 0.03 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7204663.html