Crystallography Open Database

Information card for entry 4120641

4120640 << 4120641 >> 4120642

Preview

Coordinates	4120641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 Fe O P
Calculated formula	C29 H31 Fe O P
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19C=O)P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
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	7.88 ± 0.0001 Å
b	9.68 ± 0.0002 Å
c	16.237 ± 0.0003 Å
α	90°
β	101.258 ± 0.001°
γ	90°
Cell volume	1214.7 ± 0.04 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	4120641.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.	4120641.cif