Crystallography Open Database

Information card for entry 7051283

Preview

Coordinates	7051283.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C37 H31 O P
Calculated formula	C37 H31 O P
SMILES	[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[O-]c1c(cccc1c1ccccc1)c1ccccc1
Title of publication	The shortest C‒H···O hydrogen bonds yet determined by single crystal neutron diffraction: a structural study of two phosphonium aryloxides
Authors of publication	Matthew G. Davidson; Andrés E. Goeta; Judith A. K. Howard; Sarah Lamb; Sax A. Mason
Journal of publication	New J. Chem.
Year of publication	2000
Journal volume	24
Journal issue	7
Pages of publication	477 - 479
a	13.43 ± 0.001 Å
b	13.748 ± 0.001 Å
c	18.444 ± 0.001 Å
α	88.31 ± 0.003°
β	70.157 ± 0.003°
γ	62.542 ± 0.003°
Cell volume	2809.3 ± 0.3 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 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	0.0486
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections	0.1319
Weighted residual factors for significantly intense reflections	0.1264
Goodness-of-fit parameter for all reflections	1.133
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.3137 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	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.	7051283.cif
180066	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 7/05/12.	7051283.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7051283.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7051283.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051283.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	7051283.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051283.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7051283.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.	7051283.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/'	7051283.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051283.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.	7051283.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)	7051283.cif