Crystallography Open Database

Information card for entry 4500494

Preview

Coordinates	4500494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 F6 N8 O6 Si
Calculated formula	C26 H26 F6 N8 O6 Si
SMILES	c1cc(c[nH+]c1)CNC(=O)Nc1ccc(cc1)N(=O)=O.F[Si](F)(F)(F)([F-])[F-].c1ccc(c[nH+]1)CNC(=O)Nc1ccc(N(=O)=O)cc1
Title of publication	Binding of Polyatomic Anions with Protonated Ureido-pyridyl Ligands
Authors of publication	Marivel, S.; Arunachalam, M.; Ghosh, Pradyut
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1642
a	6.385 ± 0.001 Å
b	7.828 ± 0.001 Å
c	14.914 ± 0.002 Å
α	104.36 ± 0.01°
β	100.1 ± 0.01°
γ	93.24 ± 0.01°
Cell volume	707.03 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179535 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04.	4500494.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500494.cif
34517	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500492, 4500493, 4500494, 4500495, 4500496, 4500497 via cif-deposit CGI script.	4500494.cif