Crystallography Open Database

Information card for entry 7051541

Preview

Coordinates	7051541.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	Triphenylphosphonium-ortho-methoxybenzylide
Chemical name	Triphenylphosphonium-ortho-methoxybenzylide
Formula	C26 H23 O P
Calculated formula	C26 H23 O P
SMILES	c1(ccccc1)P(c1ccccc1)(c1ccccc1)=Cc1ccccc1OC
Title of publication	Synthesis and molecular structures of the first phosphoranylidene complexes of rare earth metals
Authors of publication	Rufanov, Konstantin A.; Müller, Bernd H.; Spannenberg, Anke; Rosenthal, Uwe
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	1
Pages of publication	29
a	9.7457 ± 0.0018 Å
b	10.0458 ± 0.0018 Å
c	10.715 ± 0.002 Å
α	73.76 ± 0.02°
β	85.61 ± 0.02°
γ	89.94 ± 0.02°
Cell volume	1004 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7051541.cif
202017	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.	7051541.cif
180069	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/15.	7051541.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051541.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051541.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7051541.cif
1649	2010-10-21	cif/7/ Redepositing the RSC-2006 data: ( set -x; pwd; \ for i in */outputs/numbers.lst; \ do ( \ cd $(dirname $(dirname $i)); \ awk '{if($3==1)print $NF,$2}' outputs/numbers.lst \ \| while read -a line; \ do \ N=${line[1]}; \ NEW=${line[0]}; \ D=$(echo $N \| awk '{print substr($0,0,1)}'); \ OLD=~/struct/cod/cif/$D/$N.cif; \ cif_filter $NEW \ --renumber \ --start-data $N \ --add-cif-header $OLD \ > $OLD; \ done ) \ done ) 2>&1 \ \| tee ~/struct/cod/cif/redeposit-2006-RSC.log	7051541.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.	7051541.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/'	7051541.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051541.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.	7051541.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)	7051541.cif