Crystallography Open Database

Information card for entry 1545206

Preview

Coordinates	1545206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 N7 O9 S
Calculated formula	C28 H33 N7 O9 S
SMILES	S(=O)(=O)([O-])c1cc2Oc3nc(OC)nc(Oc4cccc(Oc5nc(OC)nc(Oc(c1)c2)n5)c4)n3.[N+](CC)(CC)(CC)CC
Title of publication	Anionic Head Containing Oxacalix[2]arene[2]triazines: Synthesis and Anion-π-Directed Self-Assembly in Solution and Solid State.
Authors of publication	Xu, Rui-Bin; Wang, Qi-Qiang; Ao, Yu-Fei; Li, Zhi-Yan; Huang, Zhi-Tang; Wang, De-Xian
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	738 - 741
a	16.9672 ± 0.0019 Å
b	16.6921 ± 0.0019 Å
c	21.14 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5987.2 ± 1.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173 ± 2 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	0.0643
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.285
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
191298 (current)	2017-02-04	cif/ Adding structures of 1545206 via cif-deposit CGI script.	1545206.cif