Crystallography Open Database

Information card for entry 7249893

Preview

Coordinates	7249893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N
Calculated formula	C14 H11 N
Title of publication	Synthesis, structure, and stability of a novel 2H-azirine under pressure
Authors of publication	Cabrera, Alexa; Safari, Fatemah; Kumar, Ravhi; Zhu, Haoran; Ahart, Muhtar; Liu, Zhenxian; Driver, Tom G.; Hemley, Russell J.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	9
Pages of publication	1248 - 1255
a	18.5963 ± 0.0005 Å
b	18.5963 ± 0.0005 Å
c	5.7039 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	1708.27 ± 0.09 Å³
Cell temperature	278 ± 2 K
Ambient diffraction temperature	278 ± 2 K
Number of distinct elements	3
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.2165
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298215 (current)	2025-03-04	cif/ Updating files of 7249893 Original log message: Adding full bibliography for 7249893.cif.	7249893.cif
297606	2025-02-06	cif/ Adding structures of 7249893 via cif-deposit CGI script.	7249893.cif