Crystallography Open Database

Information card for entry 7053553

Preview

Coordinates	7053553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N5
Calculated formula	C20 H19 N5
SMILES	n1n2c(nc(c2c(cc1C)C)c1ccccc1)NCc1ncccc1
Title of publication	An intermolecular C‒C coupling reaction of iridium complexes
Authors of publication	Kutlescha, Kathrin; Irrgang, Torsten; Kempe, Rhett
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	9
Pages of publication	1954
a	7.2845 ± 0.0005 Å
b	13.453 ± 0.0008 Å
c	17.5656 ± 0.0014 Å
α	90°
β	92.241 ± 0.009°
γ	90°
Cell volume	1720.1 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
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	0.0758
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	0.854
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
180089 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35.	7053553.cif
93717	2014-01-13	cif/ Adding structures of 7053553, 7053554, 7053555, 7053556 via cif-deposit CGI script.	7053553.cif