Crystallography Open Database

Information card for entry 1552481

Preview

Coordinates	1552481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H56 N2 O4
Calculated formula	C63 H56 N2 O4
SMILES	N(=O)(=O)c1ccc(c2cc3C(c4cc(c5ccc6c(C(CC)(CC)c7c6ccc(c7)c6cc7C(CC)(CC)c8cc(c9ccc(cc9)N(=O)=O)ccc8c7cc6)c5)ccc4c3cc2)(CC)CC)cc1
Title of publication	Sensitive Fluorescence Detection of Phthalates by Suppressing the Intramolecular Motion of Nitrophenyl Groups in Porous Crystalline Ribbons.
Authors of publication	Qiu, Changkun; Gong, Yanjun; Guo, Yongxian; Zhang, Chuang; Wang, Peilong; Zhao, Jincai; Che, Yanke
Journal of publication	Analytical chemistry
Year of publication	2019
a	11.9894 ± 0.0002 Å
b	15.9893 ± 0.0004 Å
c	16.4781 ± 0.0003 Å
α	104.618 ± 0.002°
β	107.77 ± 0.002°
γ	111.205 ± 0.002°
Cell volume	2559.7 ± 0.13 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 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	0.085
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
219546 (current)	2019-10-28	cif/ Adding structures of 1552481 via cif-deposit CGI script.	1552481.cif