Crystallography Open Database

Information card for entry 1504783

Preview

Structure parameters

Formula	C50 H43 Br2 N P2
Calculated formula	C50 H43 Br2 N P2
SMILES	[Br-].[Br-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)Cc1c2c(cccc2ccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C
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	11.473 ± 0.0006 Å
b	13.1979 ± 0.0007 Å
c	14.8235 ± 0.0007 Å
α	107.516 ± 0.001°
β	99.267 ± 0.001°
γ	93.293 ± 0.001°
Cell volume	2099.14 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0753
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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.	1504783.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.	1504783.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504783.cif
42360	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504783 via cif-deposit CGI script.	1504783.cif