Crystallography Open Database

Information card for entry 7024868

Preview

Coordinates	7024868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 Fe N3 O5 P Si2 W
Calculated formula	C27 H38 Fe N3 O5 P Si2 W
SMILES	[W]([P]1(N=C(N(C1[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61)C)N(C)C)C([Si](C)(C)C)[Si](C)(C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Novel access to azaphosphiridine complexes and first applications using Brønsted acid-induced ring expansion reactions.
Authors of publication	Fankel, Stefan; Helten, Holger; von Frantzius, Gerd; Schnakenburg, Gregor; Daniels, Jörg; Chu, Victoria; Müller, Christina; Streubel, Rainer
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	14
Pages of publication	3472 - 3481
a	10.642 ± 0.001 Å
b	13.2433 ± 0.0008 Å
c	11.749 ± 0.001 Å
α	90°
β	91.678 ± 0.003°
γ	90°
Cell volume	1655.1 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
179953 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/48.	7024868.cif
92720	2014-01-12	cif/ Adding structures of 7024864, 7024865, 7024866, 7024867, 7024868 via cif-deposit CGI script.	7024868.cif