Crystallography Open Database

Information card for entry 4028537

Preview

Structure parameters

Formula	C16 H14 I2 O2
Calculated formula	C16 H14 I2 O2
SMILES	Ic1cccc2O[C@@H](C)[C@@H](Oc3c(c12)c(I)ccc3)C
Title of publication	Enantiomeric Recognition of Amino Acid Salts by Macrocyclic Crown Ethers Derived from Enantiomerically Pure 1,8,9,16-Tetrahydroxytetraphenylenes
Authors of publication	Chao Cheng; Zongwei Cai; Xiao-Shui Peng; Henry N. C. Wong
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8562 - 8573
a	7.2906 ± 0.0005 Å
b	13.4966 ± 0.0008 Å
c	16.3088 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1604.76 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.026
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.307
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
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.	4028537.cif
178464	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 4/02/85.	4028537.cif
94735	2014-01-27	cif/ Adding structures of 4028537 via cif-deposit CGI script.	4028537.cif