Crystallography Open Database

Information card for entry 1514916

Preview

Coordinates	1514916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H47 F12 N5 P2
Calculated formula	C52 H47 F12 N5 P2
SMILES	[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.Cc1c(C[n+]2cn(c3c2cccc3)c2ccc(cc2)c2ccccc2)c(C)c(c(c1C)Cn1c[n+](c2c1cccc2)c1ccc(cc1)c1ccccc1)C.CC#N
Title of publication	A fluorescent chemosensor for detection of perchlorate ions in water.
Authors of publication	Kumar, Rahul; Kumar, Sandeep; Singh, Prabhpreet; Hundal, Geeta; Hundal, Maninder Singh; Kumar, Subodh
Journal of publication	The Analyst
Year of publication	2012
Journal volume	137
Journal issue	21
Pages of publication	4913 - 4916
a	24.481 ± 0.002 Å
b	8.9613 ± 0.0005 Å
c	23.769 ± 0.002 Å
α	90°
β	108.336 ± 0.002°
γ	90°
Cell volume	4949.7 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.2041
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.187
Weighted residual factors for all reflections included in the refinement	0.2554
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
176729 (current)	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.	1514916.cif
110779	2014-04-20	cif/ Adding structures of 1514916 via cif-deposit CGI script.	1514916.cif