Crystallography Open Database

Information card for entry 1519297

1519296 << 1519297 >> 1519298

Preview

Coordinates	1519297.cif

Structure parameters

Formula	C42 H48 O8
Calculated formula	C42 H48 O8
SMILES	C(CC)Oc1c2cc(C(=O)O)cc1Cc1c(c(ccc1)Cc1c(c(cc(C(=O)O)c1)Cc1cccc(c1OCCC)C2)OCCC)OCCC
Title of publication	25,26,27,28-tetrakis(1-Propoxy)calix(4)arene-5,17-dicarboxylic acid
Authors of publication	Gelbrich, Thomas; Light, Mark E.; Prokes, I.; Tucker, J. H. R.; Dudic, M.; Miyaji, H.; Hursthouse, Michael B.; Stibor, I.; Lhotak, P. L.; Brammer, L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	65
a	11.7592 ± 0.0004 Å
b	25.9714 ± 0.0009 Å
c	12.6411 ± 0.0005 Å
α	90°
β	96.581 ± 0.002°
γ	90°
Cell volume	3835.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1671
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
270070 (current)	2021-10-23	cif/1/51/92/ Update bibliography in entry 1519297.	1519297.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519297.cif
135647	2015-05-06	cif/ Adding structures of 1519297 via cif-deposit CGI script.	1519297.cif