Crystallography Open Database

Information card for entry 7111043

Preview

Coordinates	7111043.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tricarbonyl-(1-triphenylphosphonio-benzo-[c]-phospholide)chromium(0)
Formula	C29 H20 Cr O3 P2
Calculated formula	C29 H20 Cr O3 P2
SMILES	[Cr]1234(C#[O])(C#[O])(C#[O])[P]5[C]1([C]12=[C]3(C=CC=C1)[CH]4=5)=P(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Ambident σ- and π-donor ability of a neutral 10π-aromatic phosphoniobenzophospholide
Authors of publication	Gudat, Dietrich; Häp, Stefan; Szarvas, Laszlo; Nieger, Martin
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	17
Pages of publication	1637
a	8.5429 ± 0.0004 Å
b	13.2026 ± 0.0009 Å
c	21.3056 ± 0.0014 Å
α	90°
β	97.658 ± 0.004°
γ	90°
Cell volume	2381.6 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180224 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10.	7111043.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 {}'	7111043.cif
96178	2014-01-28	cif/ Adding structures of 7111042, 7111043 via cif-deposit CGI script.	7111043.cif