Crystallography Open Database

Information card for entry 4306784

Preview

Coordinates	4306784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H70 B22 Cl2 N2
Calculated formula	C17 H35 B11 Cl N
SMILES	Cl[B]1234[B]567(C#Cc8ccccc8)[BH]89%10[CH]%11%12%13[BH]%1458[BH]58%11[BH]%11%15%12[BH]%129%13[BH]3%15([BH]28%11[BH]16%145)[BH]47%10%12.[N+](CC)(CC)(CC)CC
Title of publication	Carba-closo-dodecaborates with One or Two Alkynyl Substituents Bonded to Boron
Authors of publication	Maik Finze
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	11857 - 11867
a	8.8249 ± 0.0007 Å
b	11.936 ± 0.0011 Å
c	12.3526 ± 0.001 Å
α	84.22 ± 0.011°
β	77.988 ± 0.01°
γ	72.258 ± 0.01°
Cell volume	1211.16 ± 0.19 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179105 (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 4/30/67.	4306784.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306784.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306784.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306784.cif