Crystallography Open Database

Information card for entry 4069847

Preview

Coordinates	4069847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H43 Cl F6 O2 P2 Ru Si
Calculated formula	C39 H43 Cl F6 O2 P2 Ru Si
SMILES	[Ru]1234567(Cl)([CH]([P+](c8ccccc8)(c8ccccc8)c8ccccc8)=[C]81[C]2(=[CH]3[Si](C)(C)C)c1ccccc1C8(O)C)[cH]1[cH]7[cH]6[cH]5[cH]41.[P](F)(F)(F)(F)(F)[F-].OC
Title of publication	Ruthenium Allenylidene and Allylcarbene Complexes from 1,6-Diyne
Authors of publication	Lui, Ming-Chung; Chung, Chia-Pei; Chang, Wei-Chen; Lin, Ying-Chih; Wang, Yu; Liu, Yi-Hong
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	5204
a	15.4806 ± 0.0002 Å
b	10.1987 ± 0.0001 Å
c	25.1873 ± 0.0003 Å
α	90°
β	98.707 ± 0.001°
γ	90°
Cell volume	3930.79 ± 0.08 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	8
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	0.0645
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178587 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/98.	4069847.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069847.cif
40479	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069847 via cif-deposit CGI script.	4069847.cif