Crystallography Open Database

Information card for entry 4027282

Preview

Coordinates	4027282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 B Br Fe P
Calculated formula	C22 H21 B Br Fe P
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)[P@@](c1ccccc1)(c1ccccc1Br)[BH3]
Title of publication	Stereoselective Synthesis of o-Bromo (or Iodo)aryl P-Chirogenic Phosphines Based on Aryne Chemistry
Authors of publication	Jérôme Bayardon; Hugo Laureano; Vincent Diemer; Mathieu Dutartre; Utpal Das; Yoann Rousselin; Jean-Christophe Henry; Françoise Colobert; Frédéric R. Leroux; Sylvain Jugé
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5759 - 5769
a	7.6961 ± 0.0002 Å
b	14.5022 ± 0.0005 Å
c	9.1795 ± 0.0003 Å
α	90°
β	108.628 ± 0.001°
γ	90°
Cell volume	970.85 ± 0.05 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027282.cif
81354	2013-04-15	cif/ Adding structures of 4027282 via cif-deposit CGI script.	4027282.cif