Crystallography Open Database

Information card for entry 4021913

4021912 << 4021913 >> 4021914

Preview

Coordinates	4021913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.5 H17 I3
Calculated formula	C22.5 H11 I3
SMILES	Ic1cc2c(cc1)C1c3ccc(I)cc3C2c2cc(I)ccc12.CCCCC
Title of publication	Synthesis and Structure of 2,6,14- and 2,7,14-Trisubstituted Triptycene Derivatives
Authors of publication	Chun Zhang; Chuan-Feng Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	6626 - 6629
a	12.6019 ± 0.0015 Å
b	16.4583 ± 0.0019 Å
c	20.154 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4180.1 ± 0.9 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
302841 (current)	2025-10-09	Fixing Z values and formulae	4021913.cif
178397	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 4/02/19.	4021913.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4021913.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4021913.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021913.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021913.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.	4021913.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.	4021913.cif
111	2008-02-10	Adding processed CIF files with datat from the J-Org-Chem-2006/.	4021913.cif