Crystallography Open Database

Information card for entry 4075804

Preview

Coordinates	4075804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H30 B N8 O4 Re
Calculated formula	C25 H30 B N8 O4 Re
SMILES	[Re]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([CH]1[C@@H]([C@H](O[C]3=1C)c1occc1)[C@@H](O)C)C#[O].[Re]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([CH]1[C@H]([C@@H](O[C]3=1C)c1occc1)[C@H](O)C)C#[O]
Title of publication	Rhenium(I) η2-Coordinated Furan Complexes: Converting Furan into a 1,3-Carbon Dipole
Authors of publication	You, Fei; Friedman, Lee A.; Bassett, Kimberley C.; Lin, Yunqing; Sabat, Michal; Harman, W. Dean
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	12
Pages of publication	2903
a	12.6354 ± 0.0016 Å
b	14.4617 ± 0.0018 Å
c	15.3457 ± 0.0019 Å
α	90°
β	92.675 ± 0.003°
γ	90°
Cell volume	2801.1 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0648
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
178647 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/58.	4075804.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 {}'	4075804.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075804.cif
50674	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075804 via cif-deposit CGI script.	4075804.cif