Crystallography Open Database

Information card for entry 4026974

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Structure parameters

Formula	C44 H30 Cl2 N12 O12
Calculated formula	C44 H30 Cl2 N12 O12
SMILES	Clc1nc(Oc2c3Oc4nc(nc(Oc5c(Oc6nc(OC)nc(Cl)n6)c(Oc6nc(nc(Oc2cc(c3)C(=O)OC)n6)c2ccc(C)cc2)cc(c5)C(=O)OC)n4)c2ccc(cc2)C)nc(OC)n1
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	13.809 ± 0.003 Å
b	17.516 ± 0.003 Å
c	20.801 ± 0.004 Å
α	90°
β	95.313 ± 0.004°
γ	90°
Cell volume	5009.7 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1434
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.2366
Weighted residual factors for all reflections included in the refinement	0.2598
Goodness-of-fit parameter for all reflections included in the refinement	1.254
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026974.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.	4026974.cif
81039	2013-04-13	cif/ Adding structures of 4026974 via cif-deposit CGI script.	4026974.cif