Crystallography Open Database

Information card for entry 7201171

7201170 << 7201171 >> 7201172

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Coordinates	7201171.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C54 H56 I4 N12 O2
Calculated formula	C54 H56 I4 N12 O2
SMILES	Ic1ccc(N=Nc2[nH]c(cc2)C(CC)(CC)c2[nH]c(N=Nc3ccc(I)cc3)cc2)cc1.O=C(OCC)C
Title of publication	Crystal engineering of 5,5′-bisdiazo-dipyrromethane with halogen⋯π synthons
Authors of publication	Yin, Zhenming; Wang, Wuyan; Du, Miao; Wang, Xiuguang; Guo, Jianhua
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2441
a	18.212 ± 0.004 Å
b	20.863 ± 0.004 Å
c	29.126 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	11067 ± 4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0894
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1516
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	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.	7201171.cif
180342	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 7/20/11.	7201171.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 {}'	7201171.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201171.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201171.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.	7201171.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7201171.cif