Crystallography Open Database

Information card for entry 1504546

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Structure parameters

Formula	C97 H109 Cl3 S8
Calculated formula	C97 H109 Cl3 S8
Title of publication	Highly pi-extended TTF analogues with a conjugated macrocyclic enyne core.
Authors of publication	Chen, Guang; Wang, Li; Thompson, David W.; Zhao, Yuming
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	4
Pages of publication	657 - 660
a	14.7182 ± 0.0009 Å
b	17.4492 ± 0.001 Å
c	19.7488 ± 0.0013 Å
α	75.644 ± 0.009°
β	74.358 ± 0.008°
γ	65.77 ± 0.006°
Cell volume	4399 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1345
Residual factor for significantly intense reflections	0.1061
Weighted residual factors for significantly intense reflections	0.2256
Weighted residual factors for all reflections included in the refinement	0.2463
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504546.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.	1504546.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504546.cif
42160	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504546 via cif-deposit CGI script.	1504546.cif