Crystallography Open Database

Information card for entry 4074345

Preview

Coordinates	4074345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H21 N3 O6 Os3
Calculated formula	C90 H21 N3 O6 Os3
SMILES	[Os]123([Os]45([Os]61(C#[N]Cc1ccccc1)(C#[O])(C#[O])[C]17[C]85=[C]54c4c9c%10[C]35=[C]32[C]6=1c1c2c3c3c%10c5c6c3c3c2c2c%10c1c1c7c7c8c8c4c4c%11c9c5c5c9c6c6c3c2c2c3c%10c1c1c7c7c8c4c4c(c%115)c5c9c6c2c2c3c1c7c4c52)(C#[N]Cc1ccccc1)(C#[O])C#[O])(C#[N]Cc1ccccc1)(C#[O])C#[O]
Title of publication	Syntheses, Structures, and Electrochemical Properties of Os3(CO)9-n(CNCH2Ph)n(μ3-η2:η2:η2-C60) (n= 2−4)
Authors of publication	Lee, Chang Yeon; Park, Bo Keun; Yoon, Jung Hee; Hong, Chang Seop; Park, Joon T.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	19
Pages of publication	4634
a	12.794 ± 0.003 Å
b	32.934 ± 0.007 Å
c	13.326 ± 0.003 Å
α	90°
β	93.81 ± 0.03°
γ	90°
Cell volume	5603 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.102
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178632 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/43.	4074345.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074345.cif
48325	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074345 via cif-deposit CGI script.	4074345.cif