Crystallography Open Database

Information card for entry 4308546

Preview

Coordinates	4308546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 B K N8 O4
Calculated formula	C4 H4 B K N8 O4
SMILES	[K+].O=N(=O)c1nn([BH2]n3nc(nc3)N(=O)=O)cn1
Title of publication	The First Nitro-Substituted Heteroscorpionate Ligand
Authors of publication	Maura Pellei; Franco Benetollo; Giancarlo Gioia Lobbia; Simone Alidori; Carlo Santini
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	846 - 848
a	9.931 ± 0.002 Å
b	10.952 ± 0.003 Å
c	10.448 ± 0.002 Å
α	90°
β	106.77 ± 0.02°
γ	90°
Cell volume	1088 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.22
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
179123 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/85.	4308546.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308546.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308546.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308546.cif