Crystallography Open Database

Information card for entry 7216377

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Structure parameters

Formula	C66 H90 N2 O14
Calculated formula	C66 H90 N2 O14
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	35.683 ± 0.011 Å
b	9.557 ± 0.003 Å
c	17.733 ± 0.006 Å
α	90°
β	99.261 ± 0.004°
γ	90°
Cell volume	5969 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
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.	7216377.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.	7216377.cif
115618	2014-06-05	cif/ Adding structures of 7216377, 7216378, 7216379, 7216380, 7216381 via cif-deposit CGI script.	7216377.cif