Crystallography Open Database

Information card for entry 7216381

Preview

Coordinates	7216381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H62 N2 O12
Calculated formula	C54 H58 N2 O12
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	24.293 ± 0.003 Å
b	10.7595 ± 0.0013 Å
c	18.361 ± 0.002 Å
α	90°
β	96.247 ± 0.002°
γ	90°
Cell volume	4770.7 ± 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	0.0806
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180494 (current)	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.	7216381.cif
115618	2014-06-05	cif/ Adding structures of 7216377, 7216378, 7216379, 7216380, 7216381 via cif-deposit CGI script.	7216381.cif