Crystallography Open Database

Information card for entry 7111694

Preview

Coordinates	7111694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 B10 N3 P
Calculated formula	C21 H28 B10 N3 P
SMILES	[C]1234([C]567(C)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)N=NN=P(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Stabilization of acyclic phosphazides using the ortho-closo-dicarbadodecaboranyl residue
Authors of publication	Kennedy, Robert D.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	26
Pages of publication	4782 - 4784
a	8.761 ± 0.0012 Å
b	11.6685 ± 0.0016 Å
c	13.302 ± 0.0018 Å
α	65.759 ± 0.001°
β	88.741 ± 0.002°
γ	89.749 ± 0.002°
Cell volume	1239.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180230 (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 7/11/16.	7111694.cif
96739	2014-01-29	cif/ Adding structures of 7111694, 7111695, 7111696, 7111697 via cif-deposit CGI script.	7111694.cif