Crystallography Open Database

Information card for entry 7202019

7202018 << 7202019 >> 7202020

Preview

Coordinates	7202019.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C55 H61 Cl3 N12
Calculated formula	C55 H61 Cl3 N12
SMILES	ClC(Cl)Cl.N(=Nc1[nH]c(cc1)C(c1[nH]c(N=Nc2ccc(cc2)C)cc1)(CC)CC)c1ccc(cc1)C
Title of publication	Quadruple hydrogen bonded self-assemblies of 5,5′-bisdiazo-dipyrromethane
Authors of publication	Yin, Zhenming; Wang, Wuyan; Guo, Jianhua; Wang, Jiachun; He, Jiaqi; Cheng, Jin-Pei
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	8
Pages of publication	957
a	12.103 ± 0.0011 Å
b	14.4837 ± 0.0013 Å
c	17.5418 ± 0.0016 Å
α	97.174 ± 0.002°
β	103.171 ± 0.002°
γ	108.388 ± 0.002°
Cell volume	2776.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1902
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
202017 (current)	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.	7202019.cif
180351	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 7/20/20.	7202019.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 {}'	7202019.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202019.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202019.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' ) &	7202019.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.	7202019.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7202019.cif