Crystallography Open Database

Information card for entry 4100264

Preview

Coordinates	4100264.cif

Structure parameters

Formula	C20 H40 B10 Cl Li O2 Zr
Calculated formula	C20 H40 B10 Cl Li O2 Zr
SMILES	[Zr]123456789([Cl][Li]([C]%10%11%12%13[C]%14%15%161[BH]1%17%10[BH]%10%18%19[BH]%20%21%22[BH]%23%14([BH]%14%24%21[BH]%21%11([BH]%10%20%14[BH]%13%17%19%21)[BH]%12%15%23%24)[BH]%161%18%22)([O](CC)CC)[O](CC)CC)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	10.5395 ± 0.0018 Å
b	14.49 ± 0.003 Å
c	19.322 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2950.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4100264.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4100264.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.	4100264.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/'	4100264.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4100264.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.	4100264.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)	4100264.cif