Crystallography Open Database

Information card for entry 4027685

Preview

Structure parameters

Formula	C41 H41 N13 O2
Calculated formula	C41 H41 N13 O2
SMILES	OC.OC.n1c2N3c4nc(N(c5nc(N(c6nc(N(c1ccc2)C)ccc6)C)ccc5)c1nc(N(C)c2nc(N(C)c5nc3ccc5)ccc2)ccc1)ccc4
Title of publication	Synthesis, Structure and Metal Binding Property of Internally 1,3-Arylene-Bridged Azacalix[6]aromatics
Authors of publication	Yi-Xin Fang; Liang Zhao; De-Xian Wang; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10073 - 10082
a	23.581 ± 0.005 Å
b	15.123 ± 0.003 Å
c	10.468 ± 0.002 Å
α	90°
β	94.086 ± 0.004°
γ	90°
Cell volume	3723.6 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1441
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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.	4027685.cif
201982	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.	4027685.cif
178455	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 4/02/76.	4027685.cif
81771	2013-04-17	cif/ Adding structures of 4027685 via cif-deposit CGI script.	4027685.cif