Crystallography Open Database

Information card for entry 7245267

Preview

Coordinates	7245267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H68 N8 O4
Calculated formula	C68 H68 N8 O4
SMILES	Oc1ccc2ccc(O)cc2c1.Oc1ccc2ccc(O)cc2c1.n1c2ccccc2ncc1.n1c(C)c(nc(C)c1C)C.n1c(C)c(nc(C)c1C)C.n1c(C)c(nc(C)c1C)C.c1ccc2ccc3cccc4ccc1c2c34
Title of publication	Ternary and quaternary cocrystals of 2,7-dihydroxynaphthalene: systematic design with a large synthon module
Authors of publication	Ahsan, Mollah Rohan; Mukherjee, Arijit
Journal of publication	CrystEngComm
Year of publication	2022
a	12.1268 ± 0.0002 Å
b	13.029 ± 0.0002 Å
c	18.1703 ± 0.0002 Å
α	84.497 ± 0.001°
β	76.103 ± 0.001°
γ	89.967 ± 0.001°
Cell volume	2773.28 ± 0.07 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277074 (current)	2022-08-05	cif/ Adding structures of 7245258, 7245259, 7245260, 7245261, 7245262, 7245263, 7245264, 7245265, 7245266, 7245267 via cif-deposit CGI script.	7245267.cif