Crystallography Open Database

Information card for entry 1511855

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Structure parameters

Formula	C40 H54
Calculated formula	C40 H54
SMILES	CCC(=C(/C(=C(\C=C\c1ccccc1)CC)CC)CC)/C(=C(\C(=C(/C=C/c1ccccc1)CC)CC)CC)CC
Title of publication	Construction of octaalkyl-substituted and decasubstituted all-cis-octatetraenes via linear dimerization of 1,4-dicopper-1,3-butadienes and subsequent cross-coupling with halides.
Authors of publication	Wei, Junnian; Wang, Zitao; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	6
Pages of publication	1222 - 1225
a	9.87 ± 0.002 Å
b	9.2819 ± 0.0019 Å
c	18.478 ± 0.004 Å
α	90°
β	93.06 ± 0.03°
γ	90°
Cell volume	1690.4 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	2
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511855.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511855.cif
85753	2013-05-07	cif/ Adding structures of 1511855 via cif-deposit CGI script.	1511855.cif