Crystallography Open Database

Information card for entry 7151507

Preview

Coordinates	7151507.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C112 H111 Cl3 N6 Si3
Calculated formula	C112 H111 Cl3 N6 Si3
SMILES	Clc1c2c(c(C3=c4[nH]c(cc4)=C(c4nc(=C(c5[nH]c(C(=c6[nH]c(=C(c7nc(=C(c8[nH]c3cc8)C#C[Si](C(C)C)(C(C)C)C(C)C)cc7)c3c7ccccc7c(Cl)c7ccccc37)cc6)C#C[Si](C(C)C)(C(C)C)C(C)C)cc5)c3c5ccccc5c(Cl)c5ccccc35)cc4)C#C[Si](C(C)C)(C(C)C)C(C)C)c3c1cccc3)cccc2.c1(ccccc1)C
Title of publication	Synthesis and crystal structure of a meso-trialkynyl-[28]hexaphyrinThis is one of a number of contributions from the current members of the Dyson Perrins Laboratory to mark the end of almost 90 years of organic chemistry research in that building, as all its current academic staff move across South Parks Road to a new purpose-built laboratory.
Authors of publication	Krivokapic, Alexander; Anderson, Harry L.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2003
Journal volume	1
Journal issue	21
Pages of publication	3639
a	32.9322 ± 0.0014 Å
b	8.629 ± 0.0004 Å
c	36.665 ± 0.002 Å
α	90°
β	99.019 ± 0.002°
γ	90°
Cell volume	10290.3 ± 0.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.2122
Residual factor for significantly intense reflections	0.1833
Weighted residual factors for all reflections	0.2016
Weighted residual factors for significantly intense reflections	0.1626
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	0.9523
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.	7151507.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7151507.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7151507.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151507.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151507.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7151507.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.	7151507.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7151507.cif