Crystallography Open Database

Information card for entry 1511783

Preview

Coordinates	1511783.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	kap87
Chemical name	kap87
Formula	C8 H5 K O4
Calculated formula	C8 H5 K O4
SMILES	c1(ccccc1C(=O)[O-])C(=O)O.[K+]
Title of publication	Proton transfer and photoluminescence intermittency of single emitters in dyed crystals.
Authors of publication	Riley, Erin A.; Hess, Chelsea M.; Pioquinto, Jan Rey L.; Kaminsky, Werner; Kahr, Bart; Reid, Philip J.
Journal of publication	The journal of physical chemistry. B
Year of publication	2013
Journal volume	117
Journal issue	16
Pages of publication	4313 - 4324
a	9.6172 ± 0.0006 Å
b	13.3264 ± 0.001 Å
c	6.4876 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	831.47 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176729 (current)	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.	1511783.cif
85702	2013-05-07	cif/ Adding structures of 1511783 via cif-deposit CGI script.	1511783.cif