Crystallography Open Database

Information card for entry 7053750

Preview

Coordinates	7053750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 N3 O4.5
Calculated formula	C39 H37 N3 O4.5
SMILES	c1(c2cccc1Cc1c(c(cc(c1)CC#N)Cc1c(c(cc(c1)CC#N)Cc1c(c(cc(c1)CC#N)C2)O)O)O)OCCCCC.O
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	17.6804 ± 0.0002 Å
b	18.0029 ± 0.0004 Å
c	10.2337 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3257.37 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.21
Weighted residual factors for all reflections included in the refinement	0.231
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7053750.cif
96605	2014-01-29	cif/ Adding structures of 7053750, 7053751, 7053752, 7053753 via cif-deposit CGI script.	7053750.cif