Crystallography Open Database

Information card for entry 7214314

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Structure parameters

Formula	C33 H31 Cl3 N2 O8
Calculated formula	C33 H31 Cl3 N2 O8
Title of publication	Simple dinitro substituted calix[4]arene forming a honeycomb-like architecture with hydrophobic channels
Authors of publication	Gruber, Tobias; Eißmann, Frank; Gruner, Margit; Heinz, Luisa G.; Seichter, Wilhelm; Weber, Edwin
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	3730
a	16.1514 ± 0.0005 Å
b	16.4165 ± 0.0005 Å
c	24.4814 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6491.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0837
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.196
Weighted residual factors for all reflections included in the refinement	0.215
Goodness-of-fit parameter for all reflections included in the refinement	1.284
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7214314.cif
180474	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/43.	7214314.cif
109278	2014-04-10	cif/ Adding structures of 7214312, 7214313, 7214314 via cif-deposit CGI script.	7214314.cif