Crystallography Open Database

Information card for entry 1505078

Preview

Coordinates	1505078.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	closo-1-phospha-7-carbadodecaborane
Formula	C H11 B10 P
Calculated formula	C0.99996 H11 B9.99996 P0.99996
Title of publication	The influence of the molecular dipole on the electronic structure of isomeric icosahedral dicarbadodecaborane and phosphacarbadodecaborane molecular films.
Authors of publication	Balaz, Snjezana; Caruso, A. N.; Platt, N. P.; Dimov, D. I.; Boag, N. M.; Brand, J. I.; Losovyj, Ya B.; Dowben, P. A.
Journal of publication	The journal of physical chemistry. B
Year of publication	2007
Journal volume	111
Journal issue	25
Pages of publication	7009 - 7016
a	9.7418 ± 0.0014 Å
b	9.7418 ± 0.0014 Å
c	9.7418 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	924.5 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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.	1505078.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505078.cif
45329	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505078 via cif-deposit CGI script.	1505078.cif