Crystallography Open Database

Information card for entry 7150367

Preview

Coordinates	7150367.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9,9'-(Biphenyl-4,4'-diyl)bis(fluoren-9-ol). 4(N,N- dimethylacetamide) clathrate
Chemical name	9,9'-(Biphenyl-4,4'-diyl)bis(fluoren-9-ol). 4(N,N-dimethylacetamide) clathrate
Formula	C54 H62 N4 O6
Calculated formula	C54 H26 N4 O6
SMILES	c1ccc2c(C(O)(c3ccc(cc3)c3ccc(cc3)C3(O)c4ccccc4c4ccccc34)c3ccccc23)c1.O=C(N(C)C)C.O=C(N(C)C)C.O=C(N(C)C)C.O=C(N(C)C)C
Title of publication	Inclusion by a fluorenyl host with volatile guests: structures, thermal stability and kinetics.
Authors of publication	Caira, Mino R.; le Roex, Tanya; Nassimbeni, Luigi R.; Ripmeester, John A.; Weber, Edwin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2004
Journal volume	2
Journal issue	16
Pages of publication	2299 - 2304
a	10.2961 ± 0.0001 Å
b	14.9893 ± 0.0002 Å
c	17.8825 ± 0.0003 Å
α	108.255 ± 0.001°
β	91.524 ± 0.001°
γ	109.284 ± 0.001°
Cell volume	2447.71 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1611
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2508
Weighted residual factors for all reflections included in the refinement	0.299
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
180289 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/03.	7150367.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7150367.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150367.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150367.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7150367.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.	7150367.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/'	7150367.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150367.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.	7150367.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)	7150367.cif