Crystallography Open Database

Information card for entry 4500067

Preview

Coordinates	4500067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H110 O9
Calculated formula	C133 H102 O8
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	13.3774 ± 0.001 Å
b	18.5479 ± 0.0014 Å
c	21.6543 ± 0.0015 Å
α	91.4 ± 0.004°
β	98.717 ± 0.004°
γ	98.773 ± 0.004°
Cell volume	5242.5 ± 0.7 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1286
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4500067.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500067.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500067.cif
26814	2011-09-26	../uploads/cif-deposit/cod/cif Adding structures of 4500064, 4500065, 4500066, 4500067 via cif-deposit CGI script.	4500067.cif