Crystallography Open Database

Information card for entry 1508386

Preview

Coordinates	1508386.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	aminonitroguanidinium bromide monohydrate
Chemical name	aminonitroguanidinium bromide monohydrate
Formula	C H8 Br N5 O3
Calculated formula	C H8 Br N5 O3
SMILES	O=N(=O)/N=C(N[NH3+])\N.[Br-].O
Title of publication	Inorganic Amino-Nitro-Guanidinium (ANQ) Derivatives
Authors of publication	Khan, Imtiaz; Ibrar, Aliya; White, Jonathan M.
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	2
Pages of publication	675 - 689
a	8.0261 ± 0.0005 Å
b	12.7412 ± 0.0007 Å
c	7.9296 ± 0.0005 Å
α	90°
β	118.051 ± 0.009°
γ	90°
Cell volume	715.64 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508386.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508386.cif
68927	2012-11-25	cif/ Adding structures of 1508386 via cif-deposit CGI script.	1508386.cif