Crystallography Open Database

Information card for entry 7206011

7206010 << 7206011 >> 7206012

Preview

Coordinates	7206011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 N4 O4
Calculated formula	C28 H32 N4 O4
Title of publication	A bis-urea naphthalene macrocycle displaying two crystal structures with parallel ureas
Authors of publication	Geer, Michael F.; Smith, Mark D.; Shimizu, Linda S.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	11
Pages of publication	3665
a	6.9772 ± 0.0004 Å
b	10.5977 ± 0.0006 Å
c	17.178 ± 0.0009 Å
α	93.904 ± 0.001°
β	90.393 ± 0.001°
γ	104.403 ± 0.001°
Cell volume	1227.03 ± 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	0.0626
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
180391 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/60.	7206011.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206011.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206011.cif
21311	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7206009, 7206010, 7206011 via cif-deposit CGI script.	7206011.cif