Crystallography Open Database

Information card for entry 4504944

Preview

Coordinates	4504944.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1G (PBA)(C6(CN)6)
Formula	C26 H20 N10
Calculated formula	C26 H20 N10
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	6.6656 ± 0.0006 Å
b	8.2082 ± 0.0007 Å
c	22.476 ± 0.002 Å
α	83.327 ± 0.001°
β	82.168 ± 0.002°
γ	84.308 ± 0.002°
Cell volume	1205.65 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	4504944.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504944.cif
50063	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504944 via cif-deposit CGI script.	4504944.cif