Crystallography Open Database

Information card for entry 4085643

Preview

Coordinates	4085643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Fe
Calculated formula	C28 H34 Fe
SMILES	[Fe]12345678([c]9([c]%101cccc[c]2%10[c]13cc(cc[c]491)C)CC(C)=C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	Enantioselective Desymmetrization of 1,2,3-Trisubstituted Metallocenes by Molybdenum-Catalyzed Asymmetric Intraannular Ring-Closing Metathesis
Authors of publication	Arae, Sachie; Nakajima, Kiyohiko; Takahashi, Tamotsu; Ogasawara, Masamichi
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	7
Pages of publication	1197
a	25.696 ± 0.006 Å
b	11.568 ± 0.003 Å
c	7.74 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2300.7 ± 1 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178745 (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 4/08/56.	4085643.cif
138296	2015-06-05	cif/ Updating files of 4085643 Original log message: Adding full bibliography for 4085643.cif.	4085643.cif
134304	2015-03-24	cif/ Adding structures of 4085643 via cif-deposit CGI script.	4085643.cif