Crystallography Open Database

Information card for entry 4134558

Preview

Coordinates	4134558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H12 Cl9 F24 N5 O4
Calculated formula	C48 H12 Cl9 F24 N5 O4
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.F[C@]12C3=C(C4=NC(=C(c5[nH]c(C(=C6N=C(OC6=O)C(=C(N3)[C@@]1(F)CN(C2)C)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c(F)c5F)c1c(F)c(F)c(F)c(F)c1F)C(=O)O4)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Split and Use: Structural Isomers for Diagnosis and Therapy.
Authors of publication	Ning, YingYing; Liu, Yi-Wei; Yang, Zi-Shu; Yao, Yuhang; Kang, Lei; Sessler, Jonathan L.; Zhang, Jun-Long
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	16.3562 ± 0.0006 Å
b	10.8491 ± 0.0004 Å
c	30.2782 ± 0.001 Å
α	90°
β	90.232 ± 0.003°
γ	90°
Cell volume	5372.8 ± 0.3 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
249748 (current)	2020-03-27	cif/ Adding structures of 4134558 via cif-deposit CGI script.	4134558.cif