Crystallography Open Database

Information card for entry 4072247

Preview

Coordinates	4072247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N8 Ru
Calculated formula	C27 H23 N8 Ru
SMILES	[Ru]123([n]4c5c([nH]c4c4[n]1c(ccc4)c1[n]2c2c([nH]1)cccc2)cccc5)(=NC1C(=N3)C=CC=C1)NCC
Title of publication	Reduction of Coordinated Acetonitrile to Ethylamine in a Ruthenium Complex byp-Phenylenediamine or Hydroquinone
Authors of publication	Singh, Amardeep; Pramanik, Avijit; Das, Gopal; Mondal, Biplab
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	24
Pages of publication	6403
a	24.113 ± 0.003 Å
b	10.6297 ± 0.0011 Å
c	23.011 ± 0.002 Å
α	90°
β	121.6°
γ	90°
Cell volume	5023.5 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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