Crystallography Open Database

Information card for entry 4344701

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Structure parameters

Formula	C27 H24 Cl2 N2 O6 Ru
Calculated formula	C27 H24 Cl2 N2 O6 Ru
SMILES	[Ru]123([O]=C(C=C(O2)C)C)([O]=C(C=C(O1)C)C)[N]1=C(C2=[N]3c3c(C2=O)cccc3)C(=O)c2c1cccc2.ClCCl
Title of publication	The Electron-Rich {Ru(acac)2} Directed Varying Configuration of the Deprotonated Indigo and Evidence for Its Bidirectional Noninnocence.
Authors of publication	Mondal, Prasenjit; Das, Ankita; Lahiri, Goutam Kumar
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	3
Pages of publication	1208 - 1218
a	14.259 ± 0.005 Å
b	14.318 ± 0.004 Å
c	14.542 ± 0.005 Å
α	72.464 ± 0.009°
β	87.615 ± 0.011°
γ	76.362 ± 0.011°
Cell volume	2749.7 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4344701.cif
175577	2016-02-04	cif/ Adding structures of 4344701 via cif-deposit CGI script.	4344701.cif