Crystallography Open Database

Information card for entry 7151197

Preview

Coordinates	7151197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H68 B2 N6
Calculated formula	C64 H68 B2 N6
Title of publication	Nucleophilic activity of a linked bis{guanidine} leading to formation of a dicationic C4N4-heterocycle.
Authors of publication	Coles, Martyn P.; Lee, Steven F.; Oakley, Sarah H.; Estiu, Guillermina; Hitchcock, Peter B.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	24
Pages of publication	3909 - 3911
a	11.1882 ± 0.0002 Å
b	14.384 ± 0.0003 Å
c	16.3407 ± 0.0003 Å
α	90°
β	104.766 ± 0.001°
γ	90°
Cell volume	2542.88 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0721
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180297 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/11.	7151197.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151197.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151197.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151197.cif