Crystallography Open Database

Information card for entry 1507013

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Structure parameters

Formula	C22 H16 N2 O2
Calculated formula	C22 H16 N2 O2
SMILES	c1cccc(C#Cc2cc(c(cc2C#Cc2ccccn2)OC)OC)n1
Title of publication	Pyridine-capped, oligomeric (o-phenyleneethynylene)s.
Authors of publication	Shotwell, Sandra; Windscheif, Paul M.; Smith, Mark D.; Bunz, Uwe H. F.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4151 - 4154
a	7.8878 ± 0.0011 Å
b	26.234 ± 0.004 Å
c	8.5049 ± 0.0012 Å
α	90°
β	98.916 ± 0.003°
γ	90°
Cell volume	1738.6 ± 0.4 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507013.cif
201954	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.	1507013.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.	1507013.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507013.cif
51610	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507013 via cif-deposit CGI script.	1507013.cif