Crystallography Open Database

Information card for entry 4035878

Preview

Coordinates	4035878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H25 N11 O7 S
Calculated formula	C34 H25 N11 O7 S
SMILES	S1(=O)(=O)c2ccc(Oc3nnc(Oc4ccc(N(c5ccc(Oc6nnc(Oc7ccc1cc7)nn6)cc5)C(=O)C)cc4)nn3)cc2.N#CC.CC#N
Title of publication	Synthesis, Structure, and Properties of Corona[6]arenes and Their Assembly with Anions in the Crystalline State.
Authors of publication	Zhao, Meng-Yao; Wang, De-Xian; Wang, Mei-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	3
Pages of publication	1502 - 1509
a	23.9941 ± 0.00019 Å
b	11.7595 ± 0.00008 Å
c	24.6196 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	6946.63 ± 0.09 Å³
Cell temperature	173.2 ± 0.3 K
Ambient diffraction temperature	173.2 ± 0.3 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
227286 (current)	2019-11-11	cif/ Adding structures of 4035878 via cif-deposit CGI script.	4035878.cif