Crystallography Open Database

Information card for entry 4107228

Preview

Coordinates	4107228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H55.2 Cd2 N2.8 O13
Calculated formula	C46 H27 Cd2 N2.8 O13
Title of publication	Turn-On Fluorescence in Tetraphenylethylene-Based Metal-Organic Frameworks: An Alternative to Aggregation-Induced Emission
Authors of publication	Natalia B. Shustova; Brian D. McCarthy; Mircea Dincă
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20126 - 20129
a	11.4917 ± 0.0018 Å
b	18.524 ± 0.003 Å
c	25.727 ± 0.004 Å
α	90°
β	96.28 ± 0.003°
γ	90°
Cell volume	5443.7 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
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	0.0492
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107228.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107228.cif
54880	2012-04-30	cif/ Adding structures of 4107228 via cif-deposit CGI script.	4107228.cif