Crystallography Open Database

Information card for entry 1502124

Preview

Coordinates	1502124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 N3
Calculated formula	C23 H17 N3
SMILES	n1ccccc1c1nc(cc(c1)/C=C/c1ccccc1)c1ncccc1
Title of publication	Resorcinol-templated synthesis of a cofacial terpyridine in crystalline π-stacked columns.
Authors of publication	Dutta, Saikat; Bučar, Dejan-Krešimir; MacGillivray, Leonard R.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2260 - 2262
a	14.2399 ± 0.0015 Å
b	8.1577 ± 0.0009 Å
c	15.2401 ± 0.0016 Å
α	90°
β	94.049 ± 0.005°
γ	90°
Cell volume	1765.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
176729 (current)	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.	1502124.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502124.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502124.cif
35442	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502124 via cif-deposit CGI script.	1502124.cif