Crystallography Open Database

Information card for entry 4082124

Preview

Structure parameters

Formula	C28 H36 N6
Calculated formula	C28 H36 N6
SMILES	c1c(c2cn(c3c(cccc3C(C)C)C(C)C)nn2)nnn1c1c(cccc1C(C)C)C(C)C
Title of publication	Arene–Ruthenium(II) and −Iridium(III) Complexes with “Click”-Based Pyridyl-triazoles, Bis-triazoles, and Chelating Abnormal Carbenes: Applications in Catalytic Transfer Hydrogenation of Nitrobenzene
Authors of publication	Hohloch, Stephan; Suntrup, Lisa; Sarkar, Biprajit
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7376
a	17.16 ± 0.003 Å
b	8.4072 ± 0.0017 Å
c	18.745 ± 0.003 Å
α	90°
β	111.946 ± 0.005°
γ	90°
Cell volume	2508.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0956
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4082124.cif
178710	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/21.	4082124.cif
92178	2014-01-12	cif/ Adding structures of 4082123, 4082124, 4082125, 4082126, 4082127, 4082128, 4082129, 4082130 via cif-deposit CGI script.	4082124.cif