Crystallography Open Database

Information card for entry 7112338

Preview

Coordinates	7112338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 O2
Calculated formula	C34 H28 O2
SMILES	OCCC#Cc1ccc(C(=C(\c2ccccc2)c2ccc(cc2)C#CCCO)\c2ccccc2)cc1
Title of publication	Control of aggregation-induced emission by DNA hybridization.
Authors of publication	Li, Shaoguang; Langenegger, Simon M.; Häner, Robert
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	52
Pages of publication	5835 - 5837
a	11.69544 ± 0.00018 Å
b	5.52783 ± 0.0001 Å
c	42.0817 ± 0.0007 Å
α	90°
β	103.306 ± 0.0016°
γ	90°
Cell volume	2647.56 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112338.cif
180237	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/23.	7112338.cif
110026	2014-04-18	cif/ Adding structures of 7112338, 7112339 via cif-deposit CGI script.	7112338.cif