Crystallography Open Database

Information card for entry 1511781

Preview

Coordinates	1511781.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	KA_D_P
Chemical name	KA_D_P
Formula	C8 H4 D K O4
Calculated formula	C8 H4 D K O4
SMILES	c1(ccccc1C(=O)[O-])C(=O)O[2H].[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	9.6164 ± 0.0009 Å
b	13.3282 ± 0.0013 Å
c	6.4869 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	831.42 ± 0.14 Å³
Cell temperature	360 ± 2 K
Ambient diffraction temperature	360 ± 2 K
Number of distinct elements	5
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	0.0656
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1511781.cif
85700	2013-05-07	cif/ Adding structures of 1511781 via cif-deposit CGI script.	1511781.cif