Crystallography Open Database

Information card for entry 7023246

Preview

Coordinates	7023246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 Mo2 N6 O2 S10
Calculated formula	C44 H56 Mo2 N6 O2 S10
SMILES	C12=C(S[Mo]34(S[Mo]54(=O)(S3)SC3=C(S5)SC(=C(c4ccccn4)c4ncccc4)S3)(S1)=O)SC(=C(c1ccccn1)c1ncccc1)S2.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
Title of publication	Dithiolene dimetallic molybdenum(V) complexes displaying intraligand charge transfer (ILCT) emission.
Authors of publication	Recatalá, David; Gushchin, Artem L.; Llusar, Rosa; Galindo, F.; Brylev, Konstantin A.; Ryzhikov, Maxim R.; Kitamura, Noboru
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	36
Pages of publication	12947 - 12955
a	29.411 ± 0.002 Å
b	9.4996 ± 0.0004 Å
c	21.3573 ± 0.0015 Å
α	90°
β	114.965 ± 0.009°
γ	90°
Cell volume	5409.5 ± 0.7 Å³
Cell temperature	220 K
Ambient diffraction temperature	220 K
Number of distinct elements	6
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	0.1168
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179937 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/32.	7023246.cif
90479	2013-11-17	cif/ Adding structures of 7023246, 7023247 via cif-deposit CGI script.	7023246.cif