Crystallography Open Database

Information card for entry 1513214

Preview

Coordinates	1513214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 B10 Cu2 N4
Calculated formula	C20 H26 B10 Cu2 N4
SMILES	[Cu]124([n]5c(c6[n]4cccc6)cccc5)[BH]456[BH]7891[BH]1%104[BH]4%115[BH]5267[BH]23%11[BH]6%104[BH]7%1081[Cu]1([BH]36%10[BH]9527)[n]2ccccc2c2[n]1cccc2
Title of publication	Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu-(H)B Interaction in [Cu2(bipy)2B10H10].
Authors of publication	Vologzhanina, Anna V.; Korlyukov, Alexander A.; Avdeeva, Varvara V.; Polyakova, Irina N.; Malinina, Elena A.; Kuznetsov, Nikolai T.
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	49
Pages of publication	13138 - 13150
a	15.5479 ± 0.0011 Å
b	10.6631 ± 0.0008 Å
c	14.845 ± 0.0011 Å
α	90°
β	101.674 ± 0.001°
γ	90°
Cell volume	2410.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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.	1513214.cif
92046	2014-01-12	cif/ Adding structures of 1513214 via cif-deposit CGI script.	1513214.cif