Crystallography Open Database

Information card for entry 7234363

Preview

Structure parameters

Formula	C16 H14 N2 O2
Calculated formula	C16 H14 N2 O2
Title of publication	Cocrystal design by network-based link prediction
Authors of publication	Devogelaer, Jan-Joris; Brugman, Sander J.T.; meekes, hugo; Tinnemans, Paul T.; Vlieg, Elias; de Gelder, Rene
Journal of publication	CrystEngComm
Year of publication	2019
a	7.5267 ± 0.0006 Å
b	9.8209 ± 0.0007 Å
c	18.1895 ± 0.0014 Å
α	90°
β	90.747 ± 0.003°
γ	90°
Cell volume	1344.43 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	0.883
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7234363.cif
219081	2019-10-04	cif/ Adding structures of 7234353, 7234354, 7234355, 7234356, 7234357, 7234358, 7234359, 7234360, 7234361, 7234362, 7234363 via cif-deposit CGI script.	7234363.cif