Crystallography Open Database

Information card for entry 1506908

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Structure parameters

Formula	C29 H22 N2 O3
Calculated formula	C29 H22 N2 O3
SMILES	O(c1cc(cc(c1)/C=C/C(=O)c1ncccc1)/C=C/C(=O)c1ncccc1)Cc1ccccc1
Title of publication	Synthesis, X-ray structure, and self-assembly of functionalized bis(2,2':6',2' '-terpyridinyl)arenes.
Authors of publication	Wang, Pingshan; Moorefield, Charles N.; Newkome, George R.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	8
Pages of publication	1197 - 1200
a	12.665 ± 0.006 Å
b	13.21 ± 0.007 Å
c	13.883 ± 0.008 Å
α	104.02 ± 0.03°
β	95.65 ± 0.03°
γ	95.33 ± 0.02°
Cell volume	2226 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.129
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506908.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506908.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506908.cif
51537	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506908 via cif-deposit CGI script.	1506908.cif