Crystallography Open Database

Information card for entry 1543471

Preview

Coordinates	1543471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H8.75 K4 O9.125
Calculated formula	C24 H8.75 K4 O9.125
SMILES	C(=O)(c1ccc2c3c1c(C(=O)[O-])ccc3c1c3c(c(cc1)C(=O)[O-])c(ccc23)C(=O)[O-])[O-].O.[K+].[K+].[K+].[K+]
Title of publication	Coordination-Driven Fluorescent J-Aggregates in a Perylenetetracarboxylate-Based MOF: Permanent Porosity and Proton Conductivity
Authors of publication	Sikdar, Nivedita; Dutta, Dipak; Haldar, Ritesh; Ray, Turjya; Hazra, Arpan; Bhattacharyya, Aninda Jiban; Maji, Tapas Kumar
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2016
Journal volume	120
Journal issue	25
Pages of publication	13622
a	14.7 ± 0.005 Å
b	14.543 ± 0.005 Å
c	22.914 ± 0.005 Å
α	90°
β	100.884 ± 0.005°
γ	90°
Cell volume	4810 ± 3 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	4
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	0.0813
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2024
Weighted residual factors for all reflections included in the refinement	0.2115
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
186650 (current)	2016-09-20	Fixing some Z values and formulae	1543471.cif
184937	2016-08-05	cif/ Updating files of 1543471 Original log message: Adding full bibliography for 1543471.cif.	1543471.cif
183674	2016-06-18	cif/ Adding structures of 1543471 via cif-deposit CGI script.	1543471.cif