Crystallography Open Database

Information card for entry 4085337

Preview

Coordinates	4085337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H49 Br2 Fe Na O4
Calculated formula	C25 H49 Br2 Fe Na O4
SMILES	[Br]1[Fe]2345([Br][Na]671([O](C)CC[O]6C)[O](C)CC[O]7C)[c]1([cH]3[c]4([cH]5[c]21C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Benzylidyne Bridges from Diphenylacetylene and a Methylidyne Bridge from Methylmagnesium Chloride
Authors of publication	Vollmer, Guy Y.; Wallasch, Mark W.; Saurenz, Dirk; Eger, Tobias R.; Bauer, Heiko; Wolmershäuser, Gotthelf; Prosenc, Marc H.; Sitzmann, Helmut
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	3
Pages of publication	644
a	8.9374 ± 0.0007 Å
b	12.0045 ± 0.0009 Å
c	16.5567 ± 0.0013 Å
α	74.131 ± 0.009°
β	82.93 ± 0.009°
γ	68.19 ± 0.008°
Cell volume	1585.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	0.864
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
178742 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/53.	4085337.cif
132971	2015-03-04	cif/ Updating files of 4085337, 4085338 Original log message: Adding full bibliography for 4085337--4085338.cif.	4085337.cif
130839	2015-02-04	cif/ Adding structures of 4085337, 4085338 via cif-deposit CGI script.	4085337.cif