Crystallography Open Database

Information card for entry 4334440

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Structure parameters

Formula	C35 H35 N13 Na O4 P Ru S
Calculated formula	C35 H35 N13 Na O4 P Ru S
SMILES	C12(n3ccc[n]3[Ru]3([n]4cccn14)([n]1cccn21)([n]1c(c2nnnn32)cnn1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)[O-].CCOCC.[Na+]
Title of publication	1,3-Dipolar Cycloadditions of Ruthenium(II) Azido Complexes with Alkynes and Nitriles
Authors of publication	Sara Miguel-Fernández; Sara Martínez de Salinas; Josefina Díez; M. Pilar Gamasa; Elena Lastra
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4293 - 4302
a	10.5803 ± 0.0002 Å
b	29.3713 ± 0.0003 Å
c	12.386 ± 0.0001 Å
α	90°
β	93.596 ± 0.001°
γ	90°
Cell volume	3841.46 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334440.cif
179447	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/44.	4334440.cif
100267	2014-02-04	cif/ Adding structures of 4334440 via cif-deposit CGI script.	4334440.cif