Crystallography Open Database

Information card for entry 4321186

Preview

Coordinates	4321186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H51 B9 I N P2
Calculated formula	C50 H51 B9 I N P2
Title of publication	Synthesis of Monohalogeno Derivatives of closo-[B~9~H~9~]^2-^. Crystal Structures of (Ph~4~P)~2~[1-XB~9~H~8~]*CH~3~CN (X = Cl, Br, I)
Authors of publication	Katja Siegburg; Wilhelm Preetz
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3280 - 3282
a	10.551 ± 0.005 Å
b	13.582 ± 0.005 Å
c	33.441 ± 0.005 Å
α	90 ± 0.005°
β	94 ± 0.005°
γ	90 ± 0.005°
Cell volume	4781 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1422
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.2468
Weighted residual factors for all reflections included in the refinement	0.2816
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179314 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/11.	4321186.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321186.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321186.cif
18535	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321186 via cif-deposit CGI script.	4321186.cif