Crystallography Open Database

Information card for entry 4500025

Preview

Structure parameters

Formula	C7 H7 N7
Calculated formula	C7 H7 N7
SMILES	c1cnc(cn1)c1nc(nc(n1)N)N
Title of publication	Surrogates of 2,2'-Bipyridine Designed to Chelate Ag(I) and Create Metallotectons for Engineering Hydrogen-Bonded Crystals
Authors of publication	Duong, Adam; Valérie Métivaud; Maris, Thierry; Wuest,James D
Journal of publication	Cryst. Growth & Design
Year of publication	2011
Journal volume	11
Pages of publication	2026 - 2034
a	9.0902 ± 0.0006 Å
b	6.8526 ± 0.0004 Å
c	12.999 ± 0.0008 Å
α	90°
β	103.304 ± 0.003°
γ	90°
Cell volume	788 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500025.cif
179531	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 4/50/00.	4500025.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500025.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500025.cif
26742	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4500024, 4500025, 4500026, 4500027, 4500028, 4500029, 4500030 via cif-deposit CGI script.	4500025.cif