Crystallography Open Database

Information card for entry 7104109

Preview

Coordinates	7104109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 N2 O9
Calculated formula	C26 H26 N2 O9
SMILES	O=C(c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](Cc2ccc(C(=O)[O-])cc2)cc1)[O-].O.O.O.O.O
Title of publication	The formation of a hydrated homochiral helix from an achiral zwitterionic salt, spontaneous chiral symmetry breaking and redox chromism of crystals.
Authors of publication	Yao, Qing-Xia; Xuan, Wei-Min; Zhang, Hui; Tu, Chao-Yang; Zhang, Jie
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal volume	34
Journal issue	1
Pages of publication	59 - 61
a	9.671 ± 0.0004 Å
b	9.671 ± 0.0004 Å
c	22.674 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	1836.54 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7104109.cif
106664	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly.	7104109.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104109.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' ) &	7104109.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.	7104109.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.	7104109.cif
828	2009-10-12	cod/cif/ Depositing structures from the Acta-Cryst-C-2009_09/, Acta-Cryst-E-2009_09/ and Chem-Comm-2009_01-38/ data.	7104109.cif