Crystallography Open Database

Information card for entry 1519319

1519318 << 1519319 >> 1519320

Preview

Coordinates	1519319.cif

Structure parameters

Formula	C55 H60 Cl13 N O P2 Ru2
Calculated formula	C55 H60 Cl13 N O P2 Ru2
SMILES	Oc1ccc(N(C[P]([Ru]23456(Cl)(Cl)[c]7([cH]2[cH]3[c]4([cH]5[cH]67)C)C(C)C)(c2ccccc2)c2ccccc2)C[P]([Ru]23456(Cl)(Cl)[c]7([cH]6[cH]5[c]4([cH]3[cH]27)C)C(C)C)(c2ccccc2)c2ccccc2)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	C52H57NOP2Cl4Ru2 . 3CDCl3
Authors of publication	Smith, Matin, B.; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	835
a	19.1002 ± 0.0002 Å
b	21.7245 ± 0.0003 Å
c	29.1929 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	12113.4 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	1519319.cif
135670	2015-05-07	cif/ Adding structures of 1519319 via cif-deposit CGI script.	1519319.cif