Crystallography Open Database

Information card for entry 4023205

Preview

Coordinates	4023205.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	9-(C6F5CH2)-1-(MOM)-4-(4-IC6H4CO2)triptycene
Formula	C37 H24 Cl2 F5 I O4
Calculated formula	C37 H24 Cl2 F5 I O4
SMILES	O=C(c1ccc(cc1)I)Oc1c2C3c4ccccc4C(Cc4c(F)c(F)c(F)c(F)c4F)(c2c(OCOC)cc1)c1c3cccc1.ClCCl
Title of publication	Quantitative Study of Interactions between Oxygen Lone Pair and Aromatic Rings: Substituent Effect and the Importance of Closeness of Contact
Authors of publication	Benjamin W. Gung; Yan Zou; Zhigang Xu; Jay C. Amicangelo; Daniel G. Irwin; Shengqian Ma; Hong-Cai Zhou
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	689 - 693
a	12.9 ± 0.02 Å
b	13.45 ± 0.03 Å
c	18.47 ± 0.03 Å
α	90°
β	101.69 ± 0.06°
γ	90°
Cell volume	3139 ± 10 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1326
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.2677
Weighted residual factors for all reflections included in the refinement	0.3468
Goodness-of-fit parameter for all reflections included in the refinement	1.337
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4023205.cif
178411	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/32.	4023205.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"	4023205.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023205.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023205.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4023205.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' ) &	4023205.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.	4023205.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.	4023205.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023205.cif