Crystallography Open Database

Information card for entry 1502126

Preview

Coordinates	1502126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H44 I2 N6 O4
Calculated formula	C58 H44 I2 N6 O4
SMILES	c1cccc(c2cc(cc(c3ccccn3)n2)[C@@H]2[C@@H](c3ccccc3)[C@H]([C@@H]2c2cc(c3ccccn3)nc(c2)c2ccccn2)c2ccccc2)n1.c1(cc(cc(c1)I)O)O.c1(cc(cc(c1)I)O)O
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	17.8364 ± 0.0019 Å
b	13.0324 ± 0.0014 Å
c	21.83 ± 0.003 Å
α	90°
β	99.141 ± 0.005°
γ	90°
Cell volume	5010 ± 1 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1673
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
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.	1502126.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502126.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502126.cif
35444	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502126 via cif-deposit CGI script.	1502126.cif