Crystallography Open Database

Information card for entry 4319420

4319419 << 4319420 >> 4319421

Preview

Coordinates	4319420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 B2 N20
Calculated formula	C4 H4 B2 N20
SMILES	[B](N=N#N)(N=N#N)(N=N#N)[n]1cc[n]([B](N=N#N)(N=N#N)N=N#N)cc1
Title of publication	Highly Energetic Tetraazidoborate Anion and Boron Triazide Adducts
Authors of publication	Wolfgang Fraenk; Tassilo Habereder; Anton Hammerl; Thomas M. Klapötke; Burkhard Krumm; Peter Mayer; Heinrich Nöth; Marcus Warchhold
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	1334 - 1340
a	6.7658 ± 0.0007 Å
b	7.1468 ± 0.0008 Å
c	8.24 ± 0.0009 Å
α	66.586 ± 0.002°
β	83.475 ± 0.002°
γ	84.455 ± 0.002°
Cell volume	362.68 ± 0.07 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0439
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4319420.cif
179274	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/94.	4319420.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319420.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319420.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319420.cif
16152	2011-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4319420 via cif-deposit CGI script.	4319420.cif