Crystallography Open Database

Information card for entry 7108327

Preview

Coordinates	7108327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H37 B10 N P2
Calculated formula	C18 H37 B10 N P2
SMILES	P1([C]2345[C]678(P(CN(C1)c1ccccc1)C(C)(C)C)[BH]194[BH]4%102[BH]2%113[BH]3%124[BH]41%10[BH]1%10%12[BH]%12%113[BH]562[BH]8%10%12[BH]7941)C(C)(C)C
Title of publication	Endocyclic P-P bond cleavage in carbaborane-substituted 1,2-diphosphetane ‒ A new route to secondary phosphinocarbaboranes
Authors of publication	Evamarie Hey-Hawkins; Peter Lonnecke; Anika Kreienbrink; Matthias Findeisen
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	9385
a	11.8524 ± 0.0008 Å
b	19.2981 ± 0.0011 Å
c	21.5647 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4932.5 ± 0.6 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1788
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1942
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7108327.cif
139050	2015-06-11	cif/7/10/ (antanas@echidna.ibt.lt)	7108327.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7108327.cif
64680	2012-08-23	cif/ Adding structures of 7108326, 7108327 via cif-deposit CGI script.	7108327.cif