Crystallography Open Database

Information card for entry 7151700

Preview

Coordinates	7151700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H3 Br N4
Calculated formula	C7 H3 Br N4
SMILES	Brc1cc(c(N=N#N)cc1)C#N
Title of publication	Flow synthesis of organic azides and the multistep synthesis of imines and amines using a new monolithic triphenylphosphine reagent.
Authors of publication	Smith, Catherine J.; Smith, Christopher D.; Nikbin, Nikzad; Ley, Steven V.; Baxendale, Ian R.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	6
Pages of publication	1927 - 1937
a	7.4355 ± 0.0001 Å
b	8.5948 ± 0.0002 Å
c	13.7214 ± 0.0003 Å
α	88.715 ± 0.001°
β	89.784 ± 0.001°
γ	68.818 ± 0.001°
Cell volume	817.43 ± 0.03 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
180303 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17.	7151700.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151700.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151700.cif
14996	2011-03-12	../uploads/cif-deposit/cod/cif Adding structures of 7151699, 7151700 via cif-deposit CGI script.	7151700.cif