Crystallography Open Database

Information card for entry 7116324

Preview

Coordinates	7116324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 B10 N2 P2
Calculated formula	C22 H32 B10 N2 P2
SMILES	P1(N(C)C)[C]2345[C]678(C(=C1P(N(C)C)C#Cc1ccccc1)c1ccccc1)[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
Title of publication	Carbaborane-based alkynylphosphanes and phospholes
Authors of publication	Anika Kreienbrink; Menyhart B. Sarosi; Robert Kuhnert; Peter Wonneberger; Anna I. Arkhypchuk; Peter Lonnecke; Sascha Ott; Evamarie Hey-Hawkins
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	836
a	14.5505 ± 0.0003 Å
b	15.3833 ± 0.0003 Å
c	12.6324 ± 0.0003 Å
α	90°
β	92.549 ± 0.002°
γ	90°
Cell volume	2824.77 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
180277 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116324.cif
129544	2015-01-12	cif/ Adding structures of 7116324 via cif-deposit CGI script.	7116324.cif