Crystallography Open Database

Information card for entry 1508029

Preview

Coordinates	1508029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H77 B F21 N4 P2
Calculated formula	C84 H77 B F21 N4 P2
SMILES	P(P=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(ccccc1)F
Title of publication	Isolation of crystalline carbene-stabilized P(2)-radical cations and P(2)-dications.
Authors of publication	Back, Olivier; Donnadieu, Bruno; Parameswaran, Pattiyil; Frenking, Gernot; Bertrand, Guy
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	5
Pages of publication	369 - 373
a	12.4547 ± 0.0011 Å
b	39.76 ± 0.004 Å
c	16.5856 ± 0.0015 Å
α	90°
β	97.978 ± 0.001°
γ	90°
Cell volume	8133.7 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508029.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508029.cif
62575	2012-07-09	cif/ Adding structures of 1508029 via cif-deposit CGI script.	1508029.cif