Crystallography Open Database

Information card for entry 7212517

Preview

Coordinates	7212517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 O8
Calculated formula	C16 H24 O8
SMILES	[C@H]12OCCC[C@@H]1OC(=O)COC[C@@H]1[C@H](CCCO1)OC(=O)COC2
Title of publication	Crystal structures of self-assembled nanotubes from flexible macrocycles by weak interactions
Authors of publication	Carrillo, Romen; López-Rodríguez, Matías; Martín, Víctor S.; Martín, Tomás
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3676
a	16.546 ± 0.007 Å
b	4.49 ± 0.001 Å
c	14.124 ± 0.007 Å
α	90°
β	125.5 ± 0.13°
γ	90°
Cell volume	854.2 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	1.261
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
180456 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/25.	7212517.cif
93077	2014-01-12	cif/ Adding structures of 7212517, 7212518, 7212519, 7212520, 7212521, 7212522 via cif-deposit CGI script.	7212517.cif