Crystallography Open Database

Information card for entry 7216924

Preview

Coordinates	7216924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H86 N2 O7
Calculated formula	C65 H82 N2 O7
SMILES	n1c(COc2c3Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc2cc(c3)C(C)(C)C)c6OCCC)C(C)(C)C)c5OCc2nc(ccc2)CO)C(C)(C)C)c4OCCC)C(C)(C)C)cccc1CO.OC
Title of publication	The synthesis of some pyridyl functionalized calix[4]arenes as the sensor molecule for silver ion-selective electrodes
Authors of publication	Zeng, Xianshun; Weng, Linhong; Chen, Langxing; Leng, Xuebing; Ju, Hongfang; He, Xiwen; Zhang, Zheng-Zhi
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	4
Pages of publication	545
a	21.401 ± 0.017 Å
b	13.436 ± 0.01 Å
c	22.04 ± 0.018 Å
α	90°
β	95.396 ± 0.016°
γ	90°
Cell volume	6309 ± 9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2765
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.187
Weighted residual factors for all reflections included in the refinement	0.2755
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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
180500 (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 7/21/69.	7216924.cif
118563	2014-06-30	cif/ Adding structures of 7216924 via cif-deposit CGI script.	7216924.cif