Crystallography Open Database

Information card for entry 4511987

4511986 << 4511987 >> 4511988

Preview

Coordinates	4511987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H43 N7 O13
Calculated formula	C32 H43 N7 O13
SMILES	O=C(c1ccc(cc1)N(=O)=O)Nc1c2cccc1OCC(=O)NCCCCNC(=O)c1cccc(C(=O)NCCCCNC(=O)CO2)n1.O.O.O.O
Title of publication	Trapping of Octameric Water Cluster by the Neutral Unclosed Cryptand Environment
Authors of publication	Dąbrowa, Kajetan; Ceborska, Magdalena; Jurczak, Janusz
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	4906
a	9.8071 ± 0.0012 Å
b	10.691 ± 0.002 Å
c	18.124 ± 0.002 Å
α	79.07 ± 0.014°
β	74.952 ± 0.011°
γ	80.468 ± 0.013°
Cell volume	1788.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1794
Weighted residual factors for all reflections included in the refinement	0.2355
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179666 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19.	4511987.cif
124642	2014-10-06	cif/ Updating files of 4511986, 4511987, 4511988 Original log message: Adding full bibliography for 4511986--4511988.cif.	4511987.cif
124051	2014-09-20	cif/ Adding structures of 4511986, 4511987, 4511988 via cif-deposit CGI script.	4511987.cif