Crystallography Open Database

Information card for entry 4335648

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Structure parameters

Formula	C38 H62 Li4 N6 Ru2
Calculated formula	C38 H62 Li4 N6 Ru2
SMILES	[Ru]123456789[cH]%10[cH]4[cH]1[c]2([Li]12[N](CC[N]1(CC[N]2(C)C)C)(C)C)([cH]3%10)[Li]1[c]26([Li]3[c]46([cH]%10[Ru]%11%12%13%14%15%164([cH]([cH]%10%12)[cH]6%11)[cH]4[cH]%16[cH]%15[cH]%14[c]13%134)[Li]13[N](CC[N]1(CC[N]3(C)C)C)(C)C)[cH]5[cH]9[cH]8[cH]72
Title of publication	Structure and Reactivity of Distanna[2]metallocenophanes of Ruthenium and Osmium
Authors of publication	Holger Braunschweig; Florian Hupp; Thomas Kramer; Julian Mager
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	9060 - 9065
a	8.5778 ± 0.0005 Å
b	17.2387 ± 0.0009 Å
c	14.0546 ± 0.0008 Å
α	90°
β	100.259 ± 0.002°
γ	90°
Cell volume	2045 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0205
Residual factor for significantly intense reflections	0.0176
Weighted residual factors for significantly intense reflections	0.0441
Weighted residual factors for all reflections included in the refinement	0.046
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
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.	4335648.cif
179459	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 4/33/56.	4335648.cif
101583	2014-02-14	cif/ Adding structures of 4335648 via cif-deposit CGI script.	4335648.cif