Crystallography Open Database

Information card for entry 1511780

Preview

Coordinates	1511780.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	9.598 ± 0.002 Å
b	13.32 ± 0.003 Å
c	6.4599 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	825.9 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0477
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	1511780.cif
85699	2013-05-07	cif/ Adding structures of 1511780 via cif-deposit CGI script.	1511780.cif