Crystallography Open Database

Information card for entry 4321184

Preview

Coordinates	4321184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H51 B9 Cl N P2
Calculated formula	C50 H51 B9 Cl N P2
SMILES	[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.Cl[B]1234[BH]567[BH]891[BH]16[BH]6%107[BH]25[BH]246[BH]38[BH]91%102.C(#N)C
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	10.658 ± 0.01 Å
b	32.862 ± 0.006 Å
c	13.787 ± 0.005 Å
α	90 ± 0.005°
β	96.47 ± 0.005°
γ	90 ± 0.005°
Cell volume	4798 ± 5 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	0.0482
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4321184.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4321184.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321184.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321184.cif
31988	2012-01-07	smi/4 Adding SMILES of boranes	4321184.cif
18533	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321184 via cif-deposit CGI script.	4321184.cif