Crystallography Open Database

Information card for entry 4038039

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Structure parameters

Formula	C9 H5 Br N4 O
Calculated formula	C9 H5 Br N4 O
SMILES	Brc1ccc(C2=NC2C(=O)N=N#N)cc1
Title of publication	2H-Azirine-2-carbonyl Azides: Preparation and Use as N-Heterocyclic Building Blocks.
Authors of publication	Funt, Liya D.; Krivolapova, Yulia V.; Khoroshilova, Olesya V.; Novikov, Mikhail Sergeevich; Khlebnikov, Alexander F.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	14.7524 ± 0.0005 Å
b	5.3118 ± 0.0001 Å
c	12.5363 ± 0.0003 Å
α	90°
β	101.064 ± 0.003°
γ	90°
Cell volume	964.11 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0586
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1528
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038039.cif
249155	2020-03-07	cif/ Adding structures of 4038039 via cif-deposit CGI script.	4038039.cif