Crystallography Open Database

Information card for entry 4075805

Preview

Coordinates	4075805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 B N8 O3 Re
Calculated formula	C27 H30 B N8 O3 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)c1ccccc1)C(=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)c1ccccc1)C(=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	12.7397 ± 0.0012 Å
b	14.4668 ± 0.0013 Å
c	15.3706 ± 0.0014 Å
α	90°
β	93.652 ± 0.002°
γ	90°
Cell volume	2827.1 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	0.872
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.