Crystallography Open Database

Information card for entry 4337142

Preview

Coordinates	4337142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H40 N8 O8 Re2
Calculated formula	C62 H42 N8 O8 Re2
SMILES	C(#[O])[Re]12(C#[O])([n]3c(c4c(cccc4)O2)n(c2c3cccc2)Cc2ccc(Cn3c4c5c(cccc5)O[Re](C#[O])(C#[O])(C#[O])([n]4c4ccccc34)[n]3c4ccccc4n(c3)Cc3ccc(Cn4c5c([n]1c4)cccc5)cc3)cc2)C#[O]
Title of publication	Luminescent dirhenium(i)-double-heterostranded helicate and mesocate.
Authors of publication	Shankar, Bhaskaran; Sahu, Saugata; Deibel, Naina; Schweinfurth, David; Sarkar, Biprajit; Elumalai, Palani; Gupta, Deepak; Hussain, Firasat; Krishnamoorthy, Govindarajan; Sathiyendiran, Malaichamy
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	922 - 930
a	26.835 ± 0.005 Å
b	13.736 ± 0.005 Å
c	21.431 ± 0.005 Å
α	90 ± 0.005°
β	126.545 ± 0.005°
γ	90 ± 0.005°
Cell volume	6346 ± 3 Å³
Cell temperature	161 ± 2 K
Ambient diffraction temperature	161 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.372
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4337142.cif
179474	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 4/33/71.	4337142.cif
106179	2014-03-15	cif/ Adding structures of 4337142 via cif-deposit CGI script.	4337142.cif