Crystallography Open Database

Information card for entry 4082351

Preview

Coordinates	4082351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H68 N4 O12 Re4 Se4
Calculated formula	C96 H68 N4 O12 Re4 Se4
SMILES	C(#[O])[Re]12(C#[O])(C#[O])[n]3ccc(cc3)c3cc[n](cc3)[Re]3(C#[O])(C#[O])(C#[O])[Se](Cc4ccccc4)[Re](C#[O])(C#[O])(C#[O])([n]4ccc(cc4)c4cc[n](cc4)[Re](C#[O])(C#[O])(C#[O])([Se]1Cc1ccccc1)[Se]2Cc1ccccc1)[Se]3Cc1ccccc1.c12c3c(cccc3)c3ccccc3c2cccc1.c1cccc2c1c1c(c3c2cccc3)cccc1
Title of publication	Self-Assembly of Selenium-Bridged Rhenium(I)-Based Metalla Rectangles: Synthesis, Characterization, and Molecular Recognition Studies
Authors of publication	Manimaran, Bala.; Vanitha, A.; Karthikeyan, M.; Ramakrishna, Buthanapalli; Mobin, Shaikh M.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	2
Pages of publication	465
a	16.7322 ± 0.0003 Å
b	12.9415 ± 0.0002 Å
c	19.7673 ± 0.0003 Å
α	90°
β	93.4932 ± 0.0016°
γ	90°
Cell volume	4272.45 ± 0.12 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
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	0.0453
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178712 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/23.	4082351.cif
104380	2014-03-11	cif/ Adding structures of 4082347, 4082348, 4082349, 4082350, 4082351 via cif-deposit CGI script.	4082351.cif