Crystallography Open Database

Information card for entry 1519509

1519508 << 1519509 >> 1519510

Preview

Coordinates	1519509.cif

Structure parameters

Formula	C22 H31 F6 N5 O4 P
Calculated formula	C22 H31 F6 N5 O4 P
SMILES	O.O.[P](F)(F)(F)(F)(F)[F-].O=C(c1[nH]c(C(=O)NCC[NH3+])c(c2ccccc2)c1c1ccccc1)NCC[NH3+]
Title of publication	3,4-Diphenyl-1H-pyrrole-2,5-dicarboxylic acid bis-[(2-amino-ethyl)-amide] hexafluorophosphate dihydrate
Authors of publication	Light, Mark E.; Camiolo, S.; Navakhun, K.; Gale, Phil A.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	19
a	16.1973 ± 0.0005 Å
b	9.3378 ± 0.0002 Å
c	34.0104 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5144 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1733
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519509.cif
136088	2015-05-12	cif/ Adding structures of 1519509 via cif-deposit CGI script.	1519509.cif