Crystallography Open Database

Information card for entry 4063941

Preview

Coordinates	4063941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 Fe O3
Calculated formula	C25 H28 Fe O3
SMILES	[Fe]123(C#[O])(C#[O])([C]45=[C]61[C]3(=[C]24C1CC2CC5CC(C1)C2)C1CC2CC6CC(C1)C2)C#[O]
Title of publication	Cyclobutadieneiron Tricarbonyl Annelated with Homoadamantene Frameworks
Authors of publication	Minegishi, Shinya; Komatsu, Koichi; Kitagawa, Toshikazu
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	5
Pages of publication	1002
a	13.504 ± 0.003 Å
b	9.4133 ± 0.0019 Å
c	16.435 ± 0.003 Å
α	90°
β	105.77 ± 0.004°
γ	90°
Cell volume	2010.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
178534 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/39.	4063941.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063941.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063941.cif
32732	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4063941, 4063942 via cif-deposit CGI script.	4063941.cif