Crystallography Open Database

Information card for entry 7219313

7219312 << 7219313 >> 7219314

Preview

Coordinates	7219313.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-phenylpyridinium pamoate
Formula	C34 H25 N O6
Calculated formula	C34 H25 N O6
SMILES	OC(=O)c1c(O)c(c2ccccc2c1)Cc1c(O)c(C(=O)[O-])cc2c1cccc2.[nH+]1ccc(c2ccccc2)cc1
Title of publication	A highly selective host based on the pamoate ion
Authors of publication	Wahl, Helene; Haynes, Delia A.; le Roex, Tanya
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	7
Pages of publication	1549
a	11.0358 ± 0.0019 Å
b	13.172 ± 0.002 Å
c	17.721 ± 0.003 Å
α	90°
β	101.056 ± 0.002°
γ	90°
Cell volume	2528.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0584
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
180524 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219313.cif
133157	2015-03-06	cif/ Updating files of 7219307, 7219308, 7219309, 7219310, 7219311, 7219312, 7219313 Original log message: Adding full bibliography for 7219307--7219313.cif.	7219313.cif
129679	2015-01-16	cif/ Adding structures of 7219307, 7219308, 7219309, 7219310, 7219311, 7219312, 7219313 via cif-deposit CGI script.	7219313.cif