Crystallography Open Database

Information card for entry 4026976

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Structure parameters

Formula	C37 H17 Cl3 F10 N6 O12
Calculated formula	C37 H17 Cl3 F10 N6 O12
SMILES	ClC(Cl)Cl.Fc1c(Oc2c3Oc4nc(OC)nc(Oc5c(Oc6c(F)c(F)c(F)c(F)c6F)c(Oc6nc(OC)nc(Oc2cc(c3)C(=O)OC)n6)cc(c5)C(=O)OC)n4)c(F)c(F)c(F)c1F
Title of publication	Synthesis and Structure of Oxacalix[2]arene[2]triazines of an Expanded π-Electron-Deficient Cavity and Their Interactions with Anions
Authors of publication	Sen Li; Shi-Xin Fa; Qi-Qiang Wang; De-Xian Wang; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1860 - 1867
a	32.062 ± 0.009 Å
b	12.597 ± 0.003 Å
c	26.339 ± 0.008 Å
α	90°
β	125.74 ± 0.003°
γ	90°
Cell volume	8635 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1177
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2557
Weighted residual factors for all reflections included in the refinement	0.2684
Goodness-of-fit parameter for all reflections included in the refinement	1.611
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026976.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026976.cif
81041	2013-04-13	cif/ Adding structures of 4026976 via cif-deposit CGI script.	4026976.cif