Crystallography Open Database

Information card for entry 4107229

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Structure parameters

Formula	C46 H52 O12
Calculated formula	C46 H52 O12
SMILES	C(=C(c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)(c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O.C1CCCO1.C1CCOC1.C1CCCO1.C1CCOC1
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	17.065 ± 0.005 Å
b	9.155 ± 0.003 Å
c	26.964 ± 0.008 Å
α	90°
β	90.212 ± 0.006°
γ	90°
Cell volume	4213 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1238
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for significantly intense reflections	0.2726
Weighted residual factors for all reflections included in the refinement	0.302
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4107229.cif
178818	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.	4107229.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107229.cif
54881	2012-04-30	cif/ Adding structures of 4107229 via cif-deposit CGI script.	4107229.cif