Crystallography Open Database

Information card for entry 7053753

Preview

Coordinates	7053753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H35 N3 O4
Calculated formula	C38 H35 N3 O4
SMILES	c1(c2cccc1Cc1c(c(cc(c1)CC#N)Cc1c(c(cc(c1)CC#N)Cc1c(c(cc(c1)CC#N)C2)O)O)O)OCCCC
Title of publication	Trianionic calix[4]arene monoalkoxy derivatives: synthesis, solid-state structures and self-assembly properties
Authors of publication	Suwinska, Kinga; Shkurenko, Oleksandr; Mbemba, Cyrille; Leydier, Antoine; Jebors, Said; Coleman, Anthony W.; Matar, Rima; Falson, Pierre
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	11
Pages of publication	1988
a	9.6286 ± 0.0003 Å
b	19.9708 ± 0.0007 Å
c	15.8164 ± 0.0004 Å
α	90°
β	92.258 ± 0.002°
γ	90°
Cell volume	3038.99 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1347
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
180091 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/37.	7053753.cif
96605	2014-01-29	cif/ Adding structures of 7053750, 7053751, 7053752, 7053753 via cif-deposit CGI script.	7053753.cif