Crystallography Open Database

Information card for entry 7112339

Preview

Coordinates	7112339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.5 H29 Cl O2
Calculated formula	C34.5 H29 Cl O2
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	9.33039 ± 0.00018 Å
b	11.2433 ± 0.0004 Å
c	13.3555 ± 0.0003 Å
α	99.498 ± 0.002°
β	91.6021 ± 0.0019°
γ	107.191 ± 0.002°
Cell volume	1315.73 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0842
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1988
Weighted residual factors for all reflections included in the refinement	0.2163
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
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.	7112339.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112339.cif
110026	2014-04-18	cif/ Adding structures of 7112338, 7112339 via cif-deposit CGI script.	7112339.cif