Crystallography Open Database

Information card for entry 7019050

7019049 << 7019050 >> 7019051

Preview

Coordinates	7019050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 N6
Calculated formula	C20 H12 N6
SMILES	n1c2c(ncc1)ccc1nc(c(nc21)c1ncccc1)c1ncccc1
Title of publication	Pushing the limit: synthesis, photophysical and DNA binding studies of a NIR-emitting Ru(ii)-polypyridyl probe with 'light switch' behaviour.
Authors of publication	Elmes, Robert B. P.; Kitchen, Jonathan A.; Williams, D. Clive; Gunnlaugsson, Thorfinnur
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	22
Pages of publication	6607 - 6610
a	15.066 ± 0.003 Å
b	7 ± 0.0014 Å
c	15.541 ± 0.003 Å
α	90°
β	107.45 ± 0.03°
γ	90°
Cell volume	1563.6 ± 0.6 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 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	0.1609
Residual factor for significantly intense reflections	0.1357
Weighted residual factors for significantly intense reflections	0.3368
Weighted residual factors for all reflections included in the refinement	0.3628
Goodness-of-fit parameter for all reflections included in the refinement	1.246
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
179894 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/90.	7019050.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019050.cif
60426	2012-06-14	cif/ Adding structures of 7019050 via cif-deposit CGI script.	7019050.cif