Crystallography Open Database

Information card for entry 1507014

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Structure parameters

Formula	C37 H29 N3 O4
Calculated formula	C37 H29 N3 O4
SMILES	c1cccc(C#Cc2cc(c(cc2C#Cc2cc(c(cc2C#Cc2ccccn2)OC)OC)OC)OC)n1.c1ccccn1
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	8.7254 ± 0.0006 Å
b	11.6057 ± 0.0008 Å
c	14.7488 ± 0.001 Å
α	95.048 ± 0.001°
β	103.587 ± 0.001°
γ	92.874 ± 0.001°
Cell volume	1442.23 ± 0.17 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 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	0.0733
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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.	1507014.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.	1507014.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507014.cif
51611	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507014 via cif-deposit CGI script.	1507014.cif