Crystallography Open Database

Information card for entry 4066140

Preview

Coordinates	4066140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H20 Br N3
Calculated formula	C13 H20 Br N3
SMILES	Brc1ccc(N=C(NC(C)C)NC(C)C)cc1
Title of publication	Simple, Versatile, and Efficient Catalysts for Guanylation of Amines
Authors of publication	Alonso-Moreno, Carlos; Carrillo-Hermosilla, Fernando; Garcés, Andrés; Otero, Antonio; López-Solera, Isabel; Rodríguez, Ana M.; Antiñolo, Antonio
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	12
Pages of publication	2789
a	8.7213 ± 0.0009 Å
b	25.988 ± 0.004 Å
c	13.2891 ± 0.0019 Å
α	90°
β	91.499 ± 0.004°
γ	90°
Cell volume	3010.9 ± 0.7 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.2012
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	0.848
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
178553 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/61.	4066140.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066140.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066140.cif
33804	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066140, 4066141 via cif-deposit CGI script.	4066140.cif