Crystallography Open Database

Information card for entry 1504782

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Structure parameters

Formula	C49 H42 Cl2 F12 P4
Calculated formula	C49 H42 Cl2 F12 P4
SMILES	c1c([P+](Cc2c3c(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cccc3ccc2)(c2ccccc2)c2ccccc2)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	A novel fluoride ion colorimetric chemosensor.
Authors of publication	Yeo, Hyoung Min; Ryu, Byung Ju; Nam, Kye Chun
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	14
Pages of publication	2931 - 2934
a	11.1084 ± 0.0018 Å
b	14.51 ± 0.002 Å
c	15.814 ± 0.003 Å
α	92.665 ± 0.004°
β	106.583 ± 0.004°
γ	101.121 ± 0.004°
Cell volume	2383 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1812
Residual factor for significantly intense reflections	0.0929
Weighted residual factors for significantly intense reflections	0.2002
Weighted residual factors for all reflections included in the refinement	0.2854
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504782.cif
176729	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.	1504782.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504782.cif
42359	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504782 via cif-deposit CGI script.	1504782.cif