Crystallography Open Database

Information card for entry 4101227

Preview

Coordinates	4101227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H116 B K N4 O6
Calculated formula	C104 H116 B K N4 O6
SMILES	[K]123456789%10([O]%11CCCC[O]1c1c([c]%126[c]5([c]5%10[c]9([c]68[c]7%12c7c([O]2CCCCOc2c6cc(cc2)C(C)C)ccc(c7)C(C)C)c2c([O]3CCCC[O]4c3c5cc(cc3)C(C)C)ccc(c2)C(C)C)c2c%11ccc(c2)C(C)C)cc(cc1)C(C)C)[N]#CC.N#CC.N#CC.N#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
a	14.3846 ± 0.0016 Å
b	20.739 ± 0.002 Å
c	30.895 ± 0.004 Å
α	90°
β	100.687 ± 0.002°
γ	90°
Cell volume	9057 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178758 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/12.	4101227.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4101227.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101227.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.	4101227.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.	4101227.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4101227.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4101227.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4101227.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4101227.cif