Crystallography Open Database

Information card for entry 4316556

Preview

Coordinates	4316556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H88 N16 O28 S2
Calculated formula	C48 H88 N16 O28 S2
SMILES	S(=O)(=O)([O-])[O-].c1ccc2nc1C(=O)NCC[NH+]1CCNC(=O)c3cccc(C(=O)NCC[NH+](CCNC2=O)CC[NH+]2CCNC(=O)c4cccc(n4)C(=O)NCC[NH+](CCNC(=O)c4cccc(C(=O)NCC2)n4)CC1)n3.O.O.O.O.O.O.S(=O)(=O)([O-])[O-].O.O.O.O.O.O
Title of publication	Tricyclic Host for Linear Anions
Authors of publication	Sung Ok Kang; Victor W. Day; Kristin Bowman-James
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8629 - 8636
a	8.2593 ± 0.0012 Å
b	14.412 ± 0.002 Å
c	14.453 ± 0.002 Å
α	115.878 ± 0.003°
β	90.825 ± 0.003°
γ	94.49 ± 0.003°
Cell volume	1540.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.142
Residual factor for significantly intense reflections	0.0833
Weighted residual factors for significantly intense reflections	0.2303
Weighted residual factors for all reflections included in the refinement	0.2523
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
179245 (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 4/31/65.	4316556.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316556.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316556.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' ) &	4316556.cif
9762	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316556 via cif-deposit CGI script.	4316556.cif