Crystallography Open Database

Information card for entry 4070762

Preview

Coordinates	4070762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 B F4 Ir N2 O3 S
Calculated formula	C24 H34 B F4 Ir N2 O3 S
SMILES	[B](F)(F)(F)[F-].[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(C#[O])N([C@H]2[C@@H](CCCC2)[NH2]1)S(=O)(=O)c1ccc(cc1)C)C)C)C)C
Title of publication	Lewis Base Adducts Derived from Transfer Hydrogenation Catalysts: Scope and Selectivity
Authors of publication	Heiden, Zachariah M.; Gorecki, Bradford J.; Rauchfuss, Thomas B.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	7
Pages of publication	1542
a	9.7323 ± 0.0005 Å
b	10.0866 ± 0.0005 Å
c	14.1647 ± 0.0007 Å
α	91.517 ± 0.003°
β	99.724 ± 0.003°
γ	97.879 ± 0.003°
Cell volume	1355.82 ± 0.12 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4070762.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070762.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070762.cif
42680	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070760, 4070761, 4070762, 4070763, 4070764, 4070765 via cif-deposit CGI script.	4070762.cif