Crystallography Open Database

Information card for entry 7159038

Preview

Coordinates	7159038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 Br2 N O
Calculated formula	C10 H14 Br2 N O
Title of publication	Synthesis of mono-nitroxides and of bis-nitroxides with varying electronic through-bond communication.
Authors of publication	Giannoulis, Angeliki; Ackermann, Katrin; Bogdanov, Alexey; Cordes, David B.; Higgins, Catherine; Ward, Joshua; Slawin, Alexandra M. Z.; Taylor, James E.; Bode, Bela E.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	2
Pages of publication	375 - 385
a	9.4876 ± 0.0009 Å
b	10.2177 ± 0.0011 Å
c	12.7098 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1232.1 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0421
Weighted residual factors for all reflections included in the refinement	0.0426
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation probe	x-ray
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
281574 (current)	2023-03-04	cif/ Updating files of 7159031, 7159032, 7159033, 7159034, 7159035, 7159036, 7159037, 7159038 Original log message: Adding full bibliography for 7159031--7159038.cif.	7159038.cif
279814	2022-12-09	cif/ Adding structures of 7159031, 7159032, 7159033, 7159034, 7159035, 7159036, 7159037, 7159038 via cif-deposit CGI script.	7159038.cif