Crystallography Open Database

Information card for entry 7101587

Preview

Coordinates	7101587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H110 B40 Cl2 F6 N4 O5
Calculated formula	C90 H106 B40 Cl2 F6 N4 O5
Title of publication	Carborane functionalized pyrroles and porphyrins via the Suzuki cross-coupling reaction
Authors of publication	Graca Vicente; Frank R. Fronczek; Erhong Hao.
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	47
a	13.618 ± 0.003 Å
b	33.525 ± 0.006 Å
c	23.329 ± 0.005 Å
α	90°
β	103.989 ± 0.006°
γ	90°
Cell volume	10335 ± 4 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.203
Residual factor for significantly intense reflections	0.134
Weighted residual factors for significantly intense reflections	0.364
Weighted residual factors for all reflections included in the refinement	0.407
Goodness-of-fit parameter for all reflections included in the refinement	1.428
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
180117 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/15.	7101587.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7101587.cif
91955	2013-12-31	cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number.	7101587.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101587.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.	7101587.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.	7101587.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7101587.cif
271	2008-03-15	Adding CIF files from the Chem-Comm-2006-20_48/ deposion.	7101587.cif