Crystallography Open Database

Information card for entry 1559894

Preview

Coordinates	1559894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N6 O
Calculated formula	C18 H22 N6 O
SMILES	O=C(c1ccc(N)cc1)CCCCCn1nnc(c1)Cn1nccc1
Title of publication	Carbon supported hybrid catalysts for controlled product selectivity in the hydrosilylation of alkynes
Authors of publication	Roemer, Max; Gonçales, Vinicius R.; Keaveney, Sinead T.; Pernik, Indrek; Lian, Jiaxin; Downes, James; Gooding, J. Justin; Messerle, Barbara A.
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	5
Pages of publication	1888 - 1898
a	14.654 ± 0.0014 Å
b	7.0476 ± 0.0007 Å
c	17.0806 ± 0.0019 Å
α	90°
β	91.653 ± 0.004°
γ	90°
Cell volume	1763.3 ± 0.3 Å³
Cell temperature	149.95 K
Ambient diffraction temperature	149.95 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	0.0903
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
263611 (current)	2021-04-05	cif/ Updating files of 1559893, 1559894, 1559895 Original log message: Adding full bibliography for 1559893--1559895.cif.	1559894.cif
260333	2021-01-01	cif/ Adding structures of 1559893, 1559894, 1559895 via cif-deposit CGI script.	1559894.cif