Crystallography Open Database

Information card for entry 4107227

Preview

Coordinates	4107227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 Cd2 N2 O12
Calculated formula	C44.004 H32 Cd2 N2 O12
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	11.4137 ± 0.0016 Å
b	16.592 ± 0.002 Å
c	26.041 ± 0.003 Å
α	90°
β	95.29 ± 0.003°
γ	90°
Cell volume	4910.5 ± 1.1 Å³
Cell temperature	100 ± 1 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	0.077
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1615
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107227.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107227.cif
54879	2012-04-30	cif/ Adding structures of 4107227 via cif-deposit CGI script.	4107227.cif