Crystallography Open Database

Information card for entry 1553589

Preview

Coordinates	1553589.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,5,5-tris(3,5-di-t-butylphenyl)penta-1,3-diyne
Formula	C47 H64
Calculated formula	C47 H64
SMILES	C#CC#CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
Title of publication	Polymerization of acetylene: polyynes, but not carbyne
Authors of publication	Prenzel, Dominik; Kirschbaum, Rolf W.; Chalifoux, Wesley A.; McDonald, Robert; Ferguson, Michael J.; Drewello, Thomas; Tykwinski, Rik R.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	5
Pages of publication	668
a	10.3367 ± 0.0013 Å
b	10.4631 ± 0.0013 Å
c	19.275 ± 0.002 Å
α	88.5549 ± 0.0018°
β	78.0127 ± 0.0018°
γ	88.5903 ± 0.0019°
Cell volume	2038.2 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
235174 (current)	2019-11-23	cif/ Adding structures of 1553588, 1553589, 1553590 via cif-deposit CGI script.	1553589.cif