Crystallography Open Database

Information card for entry 4503095

Preview

Coordinates	4503095.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,6-bis(ethynyl)pyrazabole
Formula	C10 H10 B2 N4
Calculated formula	C10 H10 B2 N4
SMILES	[BH2]1[n]2cc(C#C)cn2[BH2][n]2cc(C#C)cn12
Title of publication	The Boat Conformation in Pyrazaboles. A Theoretical and Experimental Study†
Authors of publication	Cavero, Emma; Giménez, Raquel; Uriel, Santiago; Beltrán, Eduardo; Serrano, José Luis; Alkorta, Ibon; Elguero, José
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	3
Pages of publication	838
a	4.237 ± 0.001 Å
b	15.905 ± 0.003 Å
c	8.414 ± 0.001 Å
α	90°
β	92.02 ± 0.01°
γ	90°
Cell volume	566.66 ± 0.18 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179561 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/30.	4503095.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503095.cif
41349	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503093, 4503094, 4503095, 4503096, 4503097 via cif-deposit CGI script.	4503095.cif