Crystallography Open Database

Information card for entry 1513496

Preview

Coordinates	1513496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 Br N3 O
Calculated formula	C9 H8 Br N3 O
SMILES	C1(C(=O)NCc2ccccc2)(N=N1)Br
Title of publication	Evidence for the Cyclic CN2 Carbene in Solution.
Authors of publication	Hanzlová, Eva; Navrátil, Rafael; Cejka, Jan; Böhm, Stanislav; Martinů, Tomáš
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	852 - 855
a	17.9017 ± 0.0002 Å
b	12.61697 ± 0.00013 Å
c	19.0856 ± 0.0002 Å
α	90°
β	108.118 ± 0.0013°
γ	90°
Cell volume	4097.04 ± 0.08 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for all reflections	0.0805
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	0.9989
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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