Crystallography Open Database

Information card for entry 4504945

Preview

Coordinates	4504945.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2Y (EBA)(C6(CN)6)
Formula	C22 H20 N10
Calculated formula	C22 H20 N10
SMILES	C1(C(=C(C#N)C#N)C1=C(C#N)C#N)=C(C#N)C#N.C1CCNC(=[NH+]1)CCC1=[NH+]CCCN1
Title of publication	Structural Transference and Regulation of Bimodal Assembly of Charge-Assisted Hydrogen-Bonded Networks
Authors of publication	Lee, Sang-Ok; Shacklady, Danielle M.; Horner, Matthew J.; Ferlay, Sylvie; Hosseini, Mir W.; Ward, Michael D.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	3
Pages of publication	995
a	5.746 ± 0.002 Å
b	11.867 ± 0.005 Å
c	16.084 ± 0.006 Å
α	90°
β	90.473 ± 0.005°
γ	90°
Cell volume	1096.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1256
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.1928
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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
179584 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/49.	4504945.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504945.cif
50064	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504945 via cif-deposit CGI script.	4504945.cif