Crystallography Open Database

Information card for entry 7115039

Preview

Coordinates	7115039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N4 O2
Calculated formula	C18 H20 N4 O2
SMILES	C1(=O)NCc2cc(CNC(=O)NCc3cc(CN1)ccc3)ccc2
Title of publication	Self-assembly of a bis-urea macrocycle into a columnar nanotube
Authors of publication	Shimizu, Linda S.; Smith, Mark D.; Hughes, Andrew D.; Shimizu, Linda S.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	17
Pages of publication	1592
a	12.808 ± 0.003 Å
b	4.6145 ± 0.001 Å
c	13.95 ± 0.003 Å
α	90°
β	103.193 ± 0.004°
γ	90°
Cell volume	802.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0833
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
180264 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115039.cif
118497	2014-06-30	cif/ Adding structures of 7115039 via cif-deposit CGI script.	7115039.cif