Crystallography Open Database

Information card for entry 4075807

Preview

Coordinates	4075807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 B N8 O3 Re
Calculated formula	C25 H32 B N8 O3 Re
SMILES	[Re]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([C]1(=[CH]3[C@@H](C[C@H]1C(=O)CC)C(=O)C)C)C#[O].[Re]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([C]1(=[CH]3[C@H](C[C@@H]1C(=O)CC)C(=O)C)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	14.9271 ± 0.0007 Å
b	11.7351 ± 0.0006 Å
c	16.1451 ± 0.0008 Å
α	90°
β	107.317 ± 0.001°
γ	90°
Cell volume	2700 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0281
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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.	4075807.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 {}'	4075807.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075807.cif
50677	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075807 via cif-deposit CGI script.	4075807.cif