Crystallography Open Database

Information card for entry 4500066

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Structure parameters

Formula	C61 H44 O4
Calculated formula	C61 H44 O4
SMILES	C(COc1ccc(cc1)c1ccc(cc1)C#C)(COc1ccc(cc1)c1ccc(cc1)C#C)(COc1ccc(cc1)c1ccc(cc1)C#C)COc1ccc(cc1)c1ccc(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	10.0538 ± 0.0005 Å
b	25.6951 ± 0.0012 Å
c	34.3888 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	8883.8 ± 0.7 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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