Crystallography Open Database

Information card for entry 4117878

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Structure parameters

Formula	C72 H62 O6
Calculated formula	C72 H62 O6
SMILES	c1(c2cccc1Cc1cccc(c1OCCC)Cc1c(O)c(ccc1)Cc1cccc(c1C#Cc1ccc(C#Cc3c4Cc5cccc(Cc6cccc(Cc7c(c(ccc7)Cc3ccc4)O)c6OCCC)c5O)cc1)C2)O
Title of publication	Tubular Conjugated Polymer for Chemosensory Applications
Authors of publication	Anat Molad; Israel Goldberg; Arkadi Vigalok
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7290 - 7292
a	10.0076 ± 0.0006 Å
b	11.5702 ± 0.0006 Å
c	12.292 ± 0.001 Å
α	77.346 ± 0.003°
β	83.505 ± 0.003°
γ	71.613 ± 0.005°
Cell volume	1316.33 ± 0.15 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1406
Residual factor for significantly intense reflections	0.0879
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117878.cif
178949	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117878.cif
75004	2013-03-05	cif/ Adding structures of 4117878 via cif-deposit CGI script.	4117878.cif