Crystallography Open Database

Information card for entry 4069800

Preview

Coordinates	4069800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 Br N2 P
Calculated formula	C30 H28 Br N2 P
SMILES	BrP1N(c2c(N1c1c(cc(cc1C)C)C)c1c3c2cccc3ccc1)c1c(cc(cc1C)C)C
Title of publication	A Convenient Method for the Preparation of N-Heterocyclic Bromophosphines: Excellent Precursors to the Corresponding N-Heterocyclic Phosphenium Salts
Authors of publication	Dube, Jonathan W.; Farrar, Gregory J.; Norton, Erin L.; Szekely, Kara L. S.; Cooper, Benjamin F. T.; Macdonald, Charles L. B.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	15
Pages of publication	4377
a	11.4785 ± 0.0012 Å
b	17.6796 ± 0.0018 Å
c	37.784 ± 0.004 Å
α	90°
β	93.03 ± 0.002°
γ	90°
Cell volume	7657 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.3088
Residual factor for significantly intense reflections	0.1038
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.2386
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
178587 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/98.	4069800.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069800.cif
40447	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069800 via cif-deposit CGI script.	4069800.cif