Crystallography Open Database

Information card for entry 7216379

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Structure parameters

Formula	C58 H66 N2 O12
Calculated formula	C58 H66 N2 O12
SMILES	CCOC(=O)C.c12cc(cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)Cc1cccc(c1OCCC)C2)NC(=O)c1c(c(ccc1)O)O)NC(=O)c1c(c(ccc1)O)O
Title of publication	Guest induced head-to-tail columnar assembly of 5,17-difunctionalized calix[4]arene
Authors of publication	Sekiya, Ryo; Yamasaki, Yutaro; Tada, Wataru; Shio, Hidemi; Haino, Takeharu
Journal of publication	CrystEngComm
Year of publication	2014
a	15.4024 ± 0.0018 Å
b	18.32 ± 0.002 Å
c	18.45 ± 0.002 Å
α	90°
β	102.842 ± 0.002°
γ	90°
Cell volume	5075.9 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1627
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation probe	x-ray
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
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.	7216379.cif
180494	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 7/21/63.	7216379.cif
115618	2014-06-05	cif/ Adding structures of 7216377, 7216378, 7216379, 7216380, 7216381 via cif-deposit CGI script.	7216379.cif