Crystallography Open Database

Information card for entry 7019628

7019627 << 7019628 >> 7019629

Preview

Coordinates	7019628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H75 N3 O3 Os
Calculated formula	C60 H75 N3 O3 Os
SMILES	[Os]123(Oc4c(cc(cc4N1c1ccccc1)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1N2c1ccccc1)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N3c1ccccc1)C(C)(C)C)C(C)(C)C
Title of publication	UV-vis-NIR and EPR characterisation of the redox series [MQ(3)](2+,+,0,-,2-), M = Ru or Os, and Q = o-quinone derivative.
Authors of publication	Das, Atanu Kumar; Hübner, Ralph; Sarkar, Biprajit; Fiedler, Jan; Záliš, Stanislav; Lahiri, Goutam Kumar; Kaim, Wolfgang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	29
Pages of publication	8913 - 8921
a	13.0545 ± 0.0001 Å
b	17.3817 ± 0.0002 Å
c	23.3892 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5307.23 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0538
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179900 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/96.	7019628.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019628.cif
62927	2012-07-09	cif/ Adding structures of 7019628 via cif-deposit CGI script.	7019628.cif