Crystallography Open Database

Information card for entry 4500064

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Structure parameters

Formula	C37 H28 O4
Calculated formula	C37 H28 O4
SMILES	C(COc1ccc(cc1)C#C)(COc1ccc(cc1)C#C)(COc1ccc(cc1)C#C)COc1ccc(cc1)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	13.12 ± 0.0019 Å
b	13.12 ± 0.0019 Å
c	8.881 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1528.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4500064.cif
179531	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.	4500064.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500064.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500064.cif
26814	2011-09-26	../uploads/cif-deposit/cod/cif Adding structures of 4500064, 4500065, 4500066, 4500067 via cif-deposit CGI script.	4500064.cif