Crystallography Open Database

Information card for entry 1540645

Preview

Coordinates	1540645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H35 Cl N7 O8 Y
Calculated formula	C32 H35 Cl N7 O8 Y
SMILES	[Y]1234([O]=C(N[N]3=Cc3c(O2)c(OC)ccc3)c2ccncc2)(Oc2c(C=[N]4NC(=[O]1)c1ccncc1)cccc2OC)([OH]C)[OH]C.[Cl-].N#CC
Title of publication	Dinuclear Lanthanide (III) Coordination Polymers in a Domino Reaction
Authors of publication	Loukopoulos, Edward; Griffiths, Kieran; Akien, Geoffrey; Kourkoumelis, Nikolaos; Abdul-Sada, Alaa; Kostakis, George
Journal of publication	Inorganics
Year of publication	2015
Journal volume	3
Journal issue	4
Pages of publication	448
a	12.2901 ± 0.0009 Å
b	15.4666 ± 0.0011 Å
c	18.778 ± 0.0013 Å
α	90°
β	100.085 ± 0.006°
γ	90°
Cell volume	3514.3 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170845 (current)	2015-12-06	cif/ Adding structures of 1540641, 1540642, 1540643, 1540644, 1540645 via cif-deposit CGI script.	1540645.cif