Crystallography Open Database

Information card for entry 4070333

Preview

Coordinates	4070333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Fe N O P Si
Calculated formula	C40 H36 Fe N O P Si
SMILES	C(#[O])[Fe]12345(C(=NCCC[P]5(c5ccccc5)c5ccccc5)[Si](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45
Title of publication	Template Synthesis of Donor-Functionalized NX-Carbenes (X = P, Si)
Authors of publication	Yu, Insun; Wallis, Christopher J.; Patrick, Brian O.; Mehrkhodavandi, Parisa
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	21
Pages of publication	6370
a	20.407 ± 0.003 Å
b	10.1257 ± 0.0012 Å
c	15.793 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3263.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178592 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/03.	4070333.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4070333.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070333.cif
40692	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4070332, 4070333 via cif-deposit CGI script.	4070333.cif