Crystallography Open Database

Information card for entry 4321185

Preview

Coordinates	4321185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H102 B18 Br2 N2 P4
Calculated formula	C100 H102 B18 Br2 N2 P4
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	10.673 ± 0.002 Å
b	32.875 ± 0.003 Å
c	13.802 ± 0.004 Å
α	90°
β	96.47 ± 0.014°
γ	90°
Cell volume	4811.9 ± 1.7 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4321185.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321185.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321185.cif
18534	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321185 via cif-deposit CGI script.	4321185.cif