Crystallography Open Database

Information card for entry 4319857

4319856 << 4319857 >> 4319858

Preview

Coordinates	4319857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H50 Ag F3 N2 O3 S
Calculated formula	C47 H50 Ag F3 N2 O3 S
SMILES	[Ag]([n]1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[n]1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Design and Synthesis of a Sterically Hindered Pyridine and Its Encapsulation of Silver(I) Cation
Authors of publication	Eric Bosch; Charles L. Barnes
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3234 - 3236
a	15.9744 ± 0.001 Å
b	16.1255 ± 0.001 Å
c	17.1825 ± 0.0011 Å
α	90°
β	96.191 ± 0.001°
γ	90°
Cell volume	4400.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179278 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/98.	4319857.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319857.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319857.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319857.cif
16662	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319857 via cif-deposit CGI script.	4319857.cif