Crystallography Open Database

Information card for entry 1519540

1519539 << 1519540 >> 1519541

Preview

Coordinates	1519540.cif

Structure parameters

Formula	C49 H48 Cl6 N5 O0.5 P Ru
Calculated formula	C49 H48 Cl6 N5 O0.5 P Ru
SMILES	[Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c(N4C=2N(c2c(C)cc(C)cc2C)C=C4)cccc3N2C=1N(C=C2)c1c(C)cc(C)cc1C.ClCCl.ClCCl.O
Title of publication	C49H48Cl6N5O0.50PRu
Authors of publication	Danopoulos, Andreas A.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	887
a	20.561 ± 0.004 Å
b	18.024 ± 0.003 Å
c	13.845 ± 0.003 Å
α	90°
β	102.444 ± 0.004°
γ	90°
Cell volume	5010.3 ± 1.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.1048
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.2084
Weighted residual factors for all reflections included in the refinement	0.2379
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.6888 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1519540.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519540.cif
136138	2015-05-13	cif/ Adding structures of 1519540 via cif-deposit CGI script.	1519540.cif