Crystallography Open Database

Information card for entry 4000077

Preview

Coordinates	4000077.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(guanidinium)(4,4'-biphenyldisulfonate).3(2,7-dimethylnaphthalene)
Formula	C75 H84 N9 O9 S3
Calculated formula	C75 H84 N9 O9 S3
SMILES	[O-]S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].Cc1ccc2c(c1)cc(cc2)C.Cc1ccc2c(c1)cc(cc2)C.Cc1ccc2c(c1)cc(cc2)C.NC(=[NH2+])N.NC(=[NH2+])N
Title of publication	Shape-Selective Separation of Molecular Isomers with Tunable Hydrogen-Bonded Host Frameworks
Authors of publication	Pivovar, Adam M.; Holman, K. Travis; Ward, Michael D.
Journal of publication	Chemistry of Materials
Year of publication	2001
Journal volume	13
Journal issue	9
Pages of publication	3018
a	13.854 ± 0.0009 Å
b	77.733 ± 0.005 Å
c	7.5814 ± 0.0005 Å
α	90°
β	121.055 ± 0.001°
γ	90°
Cell volume	6994.3 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	8
Hermann-Mauguin space group symbol	C 1 m 1
Hall space group symbol	C -2y
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000077.cif
125849	2014-10-25	cif/4/00/ (saulius@kolibris) Updating CIFs with full bibliographies, correct chemical name and crystallographic experiment metadata in 7 range 4 entries.	4000077.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000077.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4000077.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4000077.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	4000077.cif
94	2008-02-05	15 CIFs fixed	4000077.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4000077.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000077.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4000077.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4000077.cif