Crystallography Open Database

Information card for entry 4023751

Preview

Coordinates	4023751.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[9](2,7)pyrenophane
Chemical name	[9](2,7)pyrenophane
Formula	C25 H26
Calculated formula	C25 H26
Title of publication	Interplay of π-Electron Delocalization and Strain in [n](2,7)Pyrenophanes
Authors of publication	Michał A. Dobrowolski; Michał K. Cyrański; Bradley L. Merner; Graham J. Bodwell; Judy I. Wu; von Ragué Schleyer, Paul
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	8001 - 8009
a	9.645 ± 0.0019 Å
b	12.712 ± 0.003 Å
c	7.36 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	902.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	59
Hermann-Mauguin space group symbol	P m m n :2
Hall space group symbol	-P 2ab 2a
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
178416 (current)	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 4/02/37.	4023751.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023751.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023751.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.	4023751.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.	4023751.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	4023751.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023751.cif