Crystallography Open Database

Information card for entry 1558031

Preview

Coordinates	1558031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N4 O
Calculated formula	C13 H14 N4 O
SMILES	C1(C(C)(C1(C#N)C#N)C)(C#N)C#N.C1CCCO1
Title of publication	Observations of tetrel bonding between sp3-carbon and THF
Authors of publication	Heywood, Victoria L.; Alford, Thomas P. J.; Roeleveld, Julius J.; Lekanne Deprez, Siebe J.; Verhoofstad, Abraham; van der Vlugt, Jarl Ivar; Domingos, Sérgio R.; Schnell, Melanie; Davis, Anthony P.; Mooibroek, Tiddo J.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	20
Pages of publication	5289 - 5293
a	7.749 ± 0.0003 Å
b	7.749 ± 0.0003 Å
c	22.032 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1322.96 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
257344 (current)	2020-10-06	cif/ Updating files of 1558031 Original log message: Adding full bibliography for 1558031.cif.	1558031.cif
252737	2020-06-05	cif/ Updating files of 1558031 Original log message: Adding full bibliography for 1558031.cif.	1558031.cif
251874	2020-05-07	cif/ Adding structures of 1558031 via cif-deposit CGI script.	1558031.cif