Crystallography Open Database

Information card for entry 4505795

Preview

Coordinates	4505795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H88 N2 O2 P2
Calculated formula	C73 H88 N2 O2 P2
SMILES	[P+](CC)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](CC)(c1ccccc1)(c1ccccc1)c1ccccc1.[O-]c1c(cc(cc1C(C)(C)C)Cc1cc(c([O-])c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C.N#CC.N#CC
Title of publication	On the Reliability of C−H···O Interactions in Crystal Engineering: Synthesis and Structure of Two Hydrogen Bonded Phosphonium Bis(aryloxide) Salts
Authors of publication	Broder, Charlotte K.; Davidson, Matthew G.; Forsyth, V. Trevor; Howard, Judith A. K.; Lamb, Sarah; Mason, Sax A.
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	3
Pages of publication	163
a	17.8957 ± 0.0002 Å
b	18.6462 ± 0.0002 Å
c	18.9466 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6322.23 ± 0.12 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.3099 Å
Diffraction radiation type	Nuclearreactor
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179593 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57.	4505795.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4505795.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505795.cif
53923	2012-04-20	cif/ Adding structures of 4505793, 4505794, 4505795 via cif-deposit CGI script.	4505795.cif