Crystallography Open Database

Information card for entry 4511986

4511985 << 4511986 >> 4511987

Preview

Coordinates	4511986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H43 N7 O13
Calculated formula	C32 H43 N7 O13
SMILES	O=N(=O)c1ccc(cc1)C(=O)Nc1c2OCC(=O)NCCCCNC(=O)c3nc(C(=O)NCCCCNC(=O)COc1ccc2)ccc3.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	9.6293 ± 0.0004 Å
b	10.586 ± 0.0004 Å
c	18.162 ± 0.0007 Å
α	79.251 ± 0.003°
β	74.914 ± 0.003°
γ	80.515 ± 0.003°
Cell volume	1742.95 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.078
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4511986.cif
124642	2014-10-06	cif/ Updating files of 4511986, 4511987, 4511988 Original log message: Adding full bibliography for 4511986--4511988.cif.	4511986.cif
124051	2014-09-20	cif/ Adding structures of 4511986, 4511987, 4511988 via cif-deposit CGI script.	4511986.cif