Crystallography Open Database

Information card for entry 4100961

Preview

Coordinates	4100961.cif

Structure parameters

Formula	C51 H36 F9 N2 O5 P2 Re S
Calculated formula	C51 H36 F9 N2 O5 P2 Re S
SMILES	[Re]1([P](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)([P](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)([n]2ccc(cc2c2[n]1ccc(c2)C)C)(C#[O])C#[O].C(S(=O)(=O)[O-])(F)(F)F
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	15.5782 ± 0.0016 Å
b	13.5247 ± 0.0011 Å
c	13.0531 ± 0.0009 Å
α	116.249 ± 0.003°
β	79.374 ± 0.006°
γ	95.966 ± 0.004°
Cell volume	2423.5 ± 0.4 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
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.	4100961.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4100961.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.	4100961.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/'	4100961.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4100961.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.	4100961.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)	4100961.cif