Crystallography Open Database

Information card for entry 7245259

Preview

Coordinates	7245259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H49 N5 O4
Calculated formula	C49 H49 N5 O4
SMILES	Oc1ccc2ccc(O)cc2c1.Oc1ccc2ccc(O)cc2c1.n1c(C)c(nc(C)c1C)C.n1c2ccccc2cc2ccccc12.n1c(C)c(nc(C)c1C)C
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	21.6173 ± 0.0004 Å
b	9.16 ± 0.0001 Å
c	22.6182 ± 0.0003 Å
α	90°
β	115.863 ± 0.002°
γ	90°
Cell volume	4030.14 ± 0.12 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	7245259.cif