Crystallography Open Database

Information card for entry 4120643

4120642 << 4120643 >> 4120644

Preview

Coordinates	4120643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H46 B F10 Fe P
Calculated formula	C47 H46 B F10 Fe P
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19CCB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]81.CCCCC
Title of publication	Internal Adduct Formation of Active Intramolecular C4-bridged Frustrated Phosphane/Borane Lewis Pairs.
Authors of publication	Wang, Xiaowu; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	8
Pages of publication	3293
a	8.8458 ± 0.0002 Å
b	20.3854 ± 0.0003 Å
c	24.0753 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4341.38 ± 0.16 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1194
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
178983 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120643.cif
106637	2014-03-15	cif/ Adding structures of 4120635, 4120636, 4120637, 4120638, 4120639, 4120640, 4120641, 4120642, 4120643, 4120644, 4120645, 4120646 via cif-deposit CGI script.	4120643.cif