Crystallography Open Database

Information card for entry 7204809

7204808 << 7204809 >> 7204810

Preview

Coordinates	7204809.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	1,4-bis(9-hydroxyfluoren-9-yl)benzene. aniline clathrate
Chemical name	1,4-bis(9-hydroxyfluoren-9-yl)benzene. aniline clathrate
Formula	C38 H29 N O2
Calculated formula	C38 H29 N O2
SMILES	OC1(c2ccc(cc2)C2(O)c3c(c4c2cccc4)cccc3)c2c(c3c1cccc3)cccc2.c1(ccccc1)N
Title of publication	pH control of guest selectivity by inclusion
Authors of publication	Bourne, Susan A.; Corin, Kirsten C.; Nassimbeni, Luigi R.; Weber, Edwin
Journal of publication	CrystEngComm
Year of publication	2004
Journal volume	6
Journal issue	12
Pages of publication	54
a	10.375 ± 0.002 Å
b	12.404 ± 0.003 Å
c	22.1 ± 0.004 Å
α	90°
β	90.46 ± 0.03°
γ	90°
Cell volume	2844 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7204809.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7204809.cif
180379	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/48.	7204809.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"	7204809.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204809.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204809.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7204809.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7204809.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204809.cif