Crystallography Open Database

Information card for entry 1558831

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Structure parameters

Chemical name	<i>rac</i>-12-Selena-13,14-diazatricyclo[9.3.0.0^2,4^]tetradeca-11,13-diene
Formula	C11 H16 N2 Se
Calculated formula	C11 H16 N2 Se
SMILES	[se]1nnc2[C@@H]3[C@@H](CCCCCCc12)C3.[se]1nnc2[C@H]3[C@H](CCCCCCc12)C3
Title of publication	<i>rac</i>-12-Selena-13,14-diazatricyclo[9.3.0.0^2,4^]tetradeca-11,13-diene
Authors of publication	Detert, Heiner; Schollmeyer, Dieter
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	8
Pages of publication	x201081
a	12.0239 ± 0.0006 Å
b	7.1317 ± 0.0003 Å
c	12.6836 ± 0.0007 Å
α	90°
β	101.104 ± 0.004°
γ	90°
Cell volume	1067.27 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
255259 (current)	2020-08-12	cif/ hkl/ Adding structures of 1558831 via cif-deposit CGI script.	1558831.cif 1558831.hkl