Crystallography Open Database

Information card for entry 7245262

Preview

Coordinates	7245262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H48 N6 O4
Calculated formula	C48 H48 N6 O4
SMILES	Oc1cc2c(cc1)ccc(O)c2.Oc1cc2cc(O)ccc2cc1.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.n1c2c3ncccc3ccc2ccc1
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	9.1302 ± 0.0002 Å
b	13.9867 ± 0.0003 Å
c	16.3192 ± 0.0004 Å
α	92.098 ± 0.002°
β	98.572 ± 0.002°
γ	96.26 ± 0.002°
Cell volume	2045.45 ± 0.08 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0516
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
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.	7245262.cif