Crystallography Open Database

Information card for entry 4334403

Preview

Coordinates	4334403.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9-Dimethylamino-4,4',8a,8a'-tetraaza-9-phospha-2,3,6,7,8,8a,9,9a- octahydro-1H-fluorene-tungstenpentacarbonyl
Formula	C15 H18 N5 O5 P W
Calculated formula	C15 H18 N5 O5 P W
SMILES	[W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])[P]1(N(C)C)N2CCCN=C2C2=NCCCN12
Title of publication	Conformationally Constrained N-Heterocyclic Phosphine-Diimine with Dual Functionality
Authors of publication	Georgios Mourgas; Martin Nieger; Daniela Förster; Dietrich Gudat
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4104 - 4112
a	9.67 ± 0.001 Å
b	12.722 ± 0.001 Å
c	31.666 ± 0.003 Å
α	90°
β	91.04 ± 0.01°
γ	90°
Cell volume	3895 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.183
Weighted residual factors for all reflections included in the refinement	0.1852
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179447 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/44.	4334403.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 {}'	4334403.cif
100222	2014-02-04	cif/ Adding structures of 4334403 via cif-deposit CGI script.	4334403.cif