Crystallography Open Database

Information card for entry 4500065

Preview

Coordinates	4500065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H28 O4
Calculated formula	C37 H28 O4
SMILES	C(COc1cc(ccc1)C#C)(COc1cc(ccc1)C#C)(COc1cc(ccc1)C#C)COc1cc(ccc1)C#C
Title of publication	Weak Interactions in the Crystal Structures of Tetraacetylenes Derived from Pentaerythrityl Tetraphenyl Ether
Authors of publication	Dominic Laliberté; Thierry Maris; Patrick Eddy Ryan; James D. Wuest
Journal of publication	Cryst. Growth & Design
Year of publication	2006
Journal volume	6
Pages of publication	1335 - 1340
a	19.338 ± 0.01 Å
b	8.849 ± 0.004 Å
c	18.388 ± 0.011 Å
α	90°
β	90.329 ± 0.018°
γ	90°
Cell volume	3147 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179531 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00.	4500065.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500065.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500065.cif
26814	2011-09-26	../uploads/cif-deposit/cod/cif Adding structures of 4500064, 4500065, 4500066, 4500067 via cif-deposit CGI script.	4500065.cif