Crystallography Open Database

Information card for entry 1506553

Preview

Coordinates	1506553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H81 B N2 O2 P2 Ru
Calculated formula	C78 H81 B N2 O2 P2 Ru
SMILES	[RuH]12([P](Oc3c(c4c(cc3)cccc4)c3c(O[P]1(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)ccc1ccccc31)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)([NH2][C@H](c1ccccc1)[C@H]([NH2]2)c1ccccc1)[H][BH3].c1ccccc1.c1ccccc1
Title of publication	Applications of ruthenium hydride borohydride complexes containing phosphinite and diamine ligands to asymmetric catalytic reactions.
Authors of publication	Guo, Rongwei; Chen, Xuanhua; Elpelt, Christian; Song, Datong; Morris, Robert H.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	9
Pages of publication	1757 - 1759
a	11.791 ± 0.002 Å
b	17.038 ± 0.003 Å
c	17.969 ± 0.004 Å
α	90°
β	74.07 ± 0.03°
γ	90°
Cell volume	3471.3 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2171
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506553.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506553.cif
50397	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506553, 1506554 via cif-deposit CGI script.	1506553.cif